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Basic Information

Molecular Structure:
CAS No.:	50-56-6
Name:	Oxytocin
Article Data:	38

Formula:	C₄₃H₆₆N₁₂O₁₂S₂
Molecular Weight:	1007.2
Synonyms:	3-Isoleucine-8-leucine vasopressin;Alpha-hypophamine;Atonin O;Di-sipidin;Endopituitrina;Hyphotocin;Intertocine S;Nobitocin S;Orasthin;Partocon;Perlacton;Pitocin;Piton S;Presoxin;Synpitan;Synpitan forte;Synthetic oxytocin;Syntocin;Syntocinon;Syntocinone;Uteracon;Vasopressin, 3-L-isoleucine-8-L-leucine-;[1-Hemicystine]-oxytocin;a-Hypophamine;Oxytocin Acetate;Oxytocin Acetate USP30;
EINECS:	200-048-4
Density:	1.27 g/cm³
Melting Point:	192-194 °C
Boiling Point:	1533.3 °C at 760 mmHg
Flash Point:	881.1 °C
Solubility:	Soluble in water.
Appearance:	White Solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
Transport Information:	UN 3249
PSA:	450.13000
LogP:	1.55630

Synthetic route

: 151937-33-6
1,Cys(SH)6>-oxytocin

: 50-56-6
oxytocin

Conditions

Conditions	Yield
Stage #1: 1,Cys(SH)6>-oxytocin With iodine In acetic acid at 20℃; Stage #2: With isoascorbic acid In acetic acid	98.5%
With dimethyl sulfoxide; methoxybenzene; trifluoroacetic acid for 1h;	69 % Chromat.

: 17912-60-6
H-Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH2

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With [Pt(en)2Cl2](2+); ethylenediaminetetraacetic acid; sodium chloride In phosphate buffer pH=4 - 7;	98%
With molybdophosphoric acid hydrate In dimethyl sulfoxide at 20℃; for 24h;	90%
With ammonium hydroxide; acetic acid In water for 6h; pH=7;	63%

: Boc-Cys(Acm)(O)-Tyr-Ile-Gln-Asn-Cys(MBzl)-Pro-Leu-Gly-NH2

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With dimethylsulfide In trifluoroacetic acid 1.) ice bath, 60 min; 2.) 25 deg C, 60 min;	86%

: C90H109N12O14PolS2

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With chlorotriisopropylsilane; trifluoroacetic acid In water for 0.5h; Rink Amide AM resin;	85.22%

: Boc-Cys(MBzl)-Tyr-Ile-Gln-Asn-Cys(MBzl)-Pro-Leu-Gly-NH2

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With dimethyl sulfoxide; methoxybenzene; trifluoroacetic acid at 25℃; for 12h;	73.5%

: 133383-08-1
1,6>-oxytocin

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With chloro-trimethyl-silane; 1,1'-sulfinylbisbenzene; methoxybenzene; trifluoroacetic acid at 25℃; for 0.166667h;	69%

: 29022-11-5
N-(fluoren-9-ylmethoxycarbonyl)glycine

: 35661-60-0
Fmoc-Leu-OH

: 71989-31-6
Fmoc-Pro-OH

: 71989-23-6
Fmoc-Ile-OH

: 71989-38-3
Fmoc-Tyr(tBu)-OH

: 132388-59-1
L-Asn(Trt)

: 132327-80-1
Fmoc-L-Gln(Trt)-OH

: 73724-43-3
3-[(1,1-dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine

: 50-56-6
oxytocin

Conditions

Conditions	Yield
Stage #1: 3-[(1,1-dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine With 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; Inert atmosphere; Automated synthesizer; Stage #2: With piperidine In N,N-dimethyl-formamide Inert atmosphere; Automated synthesizer; Stage #3: N-(fluoren-9-ylmethoxycarbonyl)glycine; Fmoc-Leu-OH; Fmoc-Pro-OH; Fmoc-Ile-OH; Fmoc-Tyr(tBu)-OH; L-Asn(Trt); Fmoc-L-Gln(Trt)-OH; 3-[(1,1-dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine Reagent/catalyst; Further stages;	65%

Yield

Stage #1: 3-[(1,1-dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine With 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; Inert atmosphere; Automated synthesizer;
Stage #2: With piperidine In N,N-dimethyl-formamide Inert atmosphere; Automated synthesizer;
Stage #3: N-(fluoren-9-ylmethoxycarbonyl)glycine; Fmoc-Leu-OH; Fmoc-Pro-OH; Fmoc-Ile-OH; Fmoc-Tyr(tBu)-OH; L-Asn(Trt); Fmoc-L-Gln(Trt)-OH; 3-[(1,1-dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine Reagent/catalyst; Further stages;

65%

...Expand

: 104523-34-4
1,6>-oxytocin

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With chloro-trimethyl-silane; 1,1'-sulfinylbisbenzene; methoxybenzene; trifluoroacetic acid at 25℃; for 0.166667h;	64%

: 104523-33-3
1,6>-oxytocin

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With chloro-trimethyl-silane; 1,1'-sulfinylbisbenzene; methoxybenzene; trifluoroacetic acid at 25℃; for 0.166667h;	56%
With hydrogenchloride; silver trifluoromethanesulfonate; methoxybenzene 1.) TFA, 4 deg C, 1.5 h, 2.) DMSO, r.t., 7 h; Yield given. Multistep reaction;

: 111193-50-1
Z(OMe)-Cys(MBzl)-Tyr-Ile-Gln-Asn-Cys(MBzl)-Pro-Leu-Gly-NH2

: 50-56-6
oxytocin

Conditions

Conditions	Yield
With thallium(III) trifluoroacetate In trifluoroacetic acid for 1h;	27%
With methoxybenzene; thallium(III) trifluoroacetate In trifluoroacetic acid at 0℃; for 1h;	27%

Raw Materials

27610-07-7

Downstream Products

407-25-0

Total:295 Page 1 of 8 1 2 3 4 5 6 …8 Next>>

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Specification

1. Introduction of Oxytocin
Oxytocin is a white powder. The IUPAC Name of this chemical is (2S)-1-[(1R,4S,7S,10S,13S,16R)-16-Amino-4-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-18,19-dithia-2,5,8,11,14-pentazacycloicosane-1-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide. Besides, Oxytocin belongs the product categories which is Amino Acid Derivatives; Organics; Amino Acids 13C, 2H, 15N; Peptide; Amino Acids & Derivatives; Intermediates & Fine Chemicals; Pharmaceuticals; Vasopressin and Oxytocin receptor; Peptide Receptors.

The Classification Code of Oxytocin is Drug / Therapeutic Agent; Hormone; Human Data; Oxytocic; Oxytocics; Reproductive Control Agents; Reproductive Effect. Furthermore, Oxytocin can soluble in water.

2. Properties of Oxytocin
Physical properties about Oxytocin are:
(1)Melting point: 192-194 °C; (2)Storage temp.: 2-8 °C; (3)Merck: 13,7049; (4)Density: 1.27 g/cm³; (5)Flash Point: 881.1 °C;(6)Index of Refraction: 1.554; (7)Surface Tension: 51.8 dyne/cm; (8)Appearance: lyophilized powder; (9)Enthalpy of Vaporization: 245.93 kJ/mol; (10)Boiling Point: 1533.3 °C at 760 mmHg; (11)XLogP3-AA: -2.6; (12)H-Bond Donor: 12; (13)H-Bond Acceptor: 15.

3. Structure Descriptors of Oxytocin
(1)Canonical SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
(2)Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N
[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
(3)InChI: InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
(4)InChIKey: XNOPRXBHLZRZKH-DSZYJQQASA-N
(5)Smiles: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

4. Toxicity of Oxytocin

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intravenous	5800ug/kg (5.8mg/kg)	Drugs in Japan Vol. 6, Pg. 151, 1982.
mouse	LD50	oral	> 514mg/kg (514mg/kg)	Drugs in Japan Vol. -, Pg. 230, 1990.
mouse	LD50	subcutaneous	> 514mg/kg (514mg/kg)	Drugs in Japan Vol. -, Pg. 230, 1990.
rat	LD50	intravenous	2275ug/kg (2.275mg/kg)	Drugs in Japan Vol. -, Pg. 230, 1990.
rat	LD50	oral	> 20520ug/kg (20.52mg/kg)	Drugs in Japan Vol. -, Pg. 230, 1990.
rat	LD50	subcutaneous	> 20520ug/kg (20.52mg/kg)	Drugs in Japan Vol. -, Pg. 230, 1990.

ivn-mus LD₅₀:5800 µg/kg

NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),151.

5. Physical Properties of Oxytocin

Physical Property	Value	Units	Temp (deg C)	Source
log P (octanol-water)	-6.270	(none)		EST
Atmospheric OH Rate Constant	5.33E-10	cm3/molecule-sec	25	EST

6. Safety information of Oxytocin
Poison by intravenous route. Experimental reproductive effects. A pituitary hormone which stimulates uterine contraction and milk production. The principal uterus-contracting and lactation-stimulating hormone of the posterior pituitary gland. Note: Unlike vasopressin which occurs in at least two forms, Oxytocin from beef and hog sources shows no difference in amino acid composition. When heated to decomposition it emits toxic fumes of SO_x and NO_x.
Hazard Codes: Irritant

Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: 3249
WGK Germany: 3
F: 3-8-10-23
HazardClass: 6.1(a)
PackingGroup: II
RTECS: RS7534000

7. Uses of Oxytocin
Oxytocin (CAS NO.50-56-6) is the principal uterus-contracting and lactation-stimulating hormone of the posterior pituitary gland.It is released in large amounts after distension of the cervix and vagina during labor, and after stimulation of the nipples, facilitating birth and breastfeeding, respectively. It is a mammalian hormone that also acts as a neurotransmitter in the brain.

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