CAS No.65002-17-7,BUCILLAMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	65002-17-7
Name:	BUCILLAMINE
Article Data:	2

Formula:	C₇H₁₃NO₃S₂
Molecular Weight:	223.317
Synonyms:	Bucillamine;DE 019;N-(2-Mercapto-2-methylpropanoyl)-L-cysteine;N-(2-Mercapto-2-methylpropionyl)-L-cysteine;N-(2-Mercaptoisobutyryl)cysteine;Rimatil;SA 96;Thiobutarit;Tiobutarit;
Density:	1.289 g/cm³
Melting Point:	119-123oC
Boiling Point:	438 °C at 760 mmHg
Flash Point:	218.7 °C
Hazard Symbols:	T,N,Xi
Risk Codes:	R23/24/25; R50/53
PSA:	144.00000
LogP:	0.58490

Synthetic route

: 65002-16-6
S-benzyl-N-(S-benzyl-2-mercapto-2-methylpropanoyl)-L-cysteine

: 65002-17-7
bucillamine

Conditions

Conditions	Yield
With ammonia; sodium	81%

: 52-90-4
L-Cysteine

: 4695-31-2
2-mercapto-2-methylpropanoic acid

: 65002-17-7
bucillamine

Conditions

Conditions	Yield
With potassium carbonate; dicyclohexyl-carbodiimide 1.) EtOAc, r.t., 1 h; 2.) EtOAc, MeOH, water, r.t., 4 h; Yield given. Multistep reaction;

: 65002-17-7
bucillamine

: 74-88-4
methyl iodide

: 74407-28-6
2-methylmercapto-isobutyroyl-l-S-methylcysteine

Conditions

Conditions	Yield
With potassium carbonate for 1h; Ambient temperature;	75%

: 65002-17-7
bucillamine

: 87122-78-9
S-methyl-N-<2-methyl-2-(methylthio)propanoyl>-L-cysteine methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 75 percent / 2 N potassium carbonate / 1 h / Ambient temperature 2: diethyl ether View Scheme

: 186581-53-3, 908094-01-9
diazomethane

: 65002-17-7
bucillamine

: 124775-79-7
N-(2-Mercapto-2-Methylpropionyl)-L-Cysteine Methyl Ester

Conditions

Conditions	Yield
With acetic acid	1.0 g(94%)

: 76-83-5
trityl chloride

: 65002-17-7
bucillamine

: 124775-71-9
N-(2-Mercapto-2-Methylpropionyl)-S-Trityl-L-Cysteine

Conditions

Conditions	Yield
In N-methyl-acetamide	14.2 g(60%)

: copper(ll) sulfate pentahydrate

: 65002-17-7
bucillamine

: 82017-48-9
(4R)-tetrahydro-7,7-dimethyl-6-oxo-3H-1,2,5-dithiazepine-4-carboxylic acid

Conditions

Conditions	Yield
	0.45 g (45%)

: 65002-17-7
bucillamine

: 1622079-83-7
S,S'-dinitrosobucillamine

Conditions

Conditions	Yield
With sodium nitrite Acidic conditions;

: 65002-17-7
bucillamine

: (2,5-dioxopyrrolidin-1- yl)oxycarbonyloxymethyl acetate

: (2R)-3-(acetoxymethoxycarbonylsulfanyl)-2-[[2-(acetoxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]propanoic acid

Conditions

Conditions	Yield
at 20℃;

Raw Materials

65002-16-6

4695-31-2

52-90-4

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Specification

The Bucillamine is an organic compound with the formula C₇H₁₃NO₃S₂. The IUPAC name of this chemical is (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid. With the CAS registry number 65002-17-7, it is also named as N-(2-Mercapto-2-methyl-1-oxopropyl)-L-cysteine. Besides, it is an antirheumatic agent.

Physical properties about Bucillamine are: (1)ACD/LogP: 1.28; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 97.21 Å²; (10)Index of Refraction: 1.552; (11)Molar Refractivity: 55.38 cm³; (12)Molar Volume: 173.1 cm³; (13)Polarizability: 21.95×10^-24cm³; (14)Surface Tension: 50.5 dyne/cm; (15)Density: 1.289 g/cm³; (16)Flash Point: 218.7 °C; (17)Enthalpy of Vaporization: 76.17 kJ/mol; (18)Boiling Point: 438 °C at 760 mmHg; (19)Vapour Pressure: 6.77E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by S-benzyl-2-mercapto-2- methyl-propionic acid and thionyl chloride.

Uses of Bucillamine: it can be used to produce (4R)-tetrahydro-7,7-dimethyl-6-oxo-3H-1,2,5-dithiazeπne-4-carboxylic acid at temperature of -16 °C. It will need reagent ethyl bromomalonate, triethylamine and solvent CH₂Cl₂ with reaction time of 130 min. The yield is about 46%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)C(S)(C)C)CS
(2)InChI: InChI=1/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
(3)InChIKey: VUAFHZCUKUDDBC-BYPYZUCNBV
(4)Std. InChI: InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
(5)Std. InChIKey: VUAFHZCUKUDDBC-BYPYZUCNSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	200mg/kg (200mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" GASTROINTESTINAL: NAUSEA OR VOMITING	Oyo Yakuri. Pharmacometrics. Vol. 29, Pg. 429, 1985.
mouse	LD50	intraperitoneal	420mg/kg (420mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 346, 1983.
mouse	LD50	intravenous	990mg/kg (990mg/kg)		United States Patent Document. Vol. #4305958,
mouse	LD50	oral	4500mg/kg (4500mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 346, 1983.
mouse	LD50	subcutaneous	1090mg/kg (1090mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 346, 1983.
rat	LD50	intraperitoneal	353mg/kg (353mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 346, 1983.
rat	LD50	intravenous	1006mg/kg (1006mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 346, 1983.
rat	LD50	oral	3900mg/kg (3900mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 346, 1983.
rat	LD50	subcutaneous	1021mg/kg (1021mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 14, Pg. 346, 1983.