CAS No.132-98-9,Penicillin V potassium salt Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	132-98-9
Name:	Penicillin V potassium salt
Article Data:	2

Formula:	C₁₆H₁₇KN₂O₅S
Molecular Weight:	388.486
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-, potassium salt (1:1),(2S,5R,6R)-;Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;Stabilin V-K;SK-Penicillin VK;Sumapen VK;Rocilin;Phenoxymethylpenicillin potassium salt;Potassium penicillin V salt;Potassium phenoxymethylpenicillin;Primcillin;Qidpen VK;Rafapen V-K;Robicillin VK;Ispenoral;Ledercillin Vk;Beromycin 400;Calciopen K;Fenocin;Fenoxcillin;Beromycin;P.V.O.;Pedipen;Pen-V;Pen-Vee K Powder;Oracillin VK;Penapar VK;Phenoxymethylpenicillin Potassium;
EINECS:	205-086-5
Density:	1.40 g/cm³
Melting Point:	197-202 °C
Boiling Point:	681.4 °C at 760 mmHg
Flash Point:	365.9 °C
Solubility:	Soluble in water, dimethyl sulfoxide, and methanol.
Appearance:	Odorless white crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22-42/43
Safety:	22-26-36/37-45
PSA:	124.07000
LogP:	-0.30880

Synthetic route

: potassium 2-ethylhexanoate

: 87-08-1
penicilin V

: 132-98-9
penicillin V potassium

Conditions

Conditions	Yield
In butan-1-ol	80%

: 551-16-6
6-Aminopenicillanic Acid

: 701-99-5
Phenoxyacetyl chloride

: 132-98-9
penicillin V potassium

Conditions

Conditions	Yield
Stage #1: 6-Aminopenicillanic Acid; Phenoxyacetyl chloride With sodium hydrogencarbonate In water; acetone at 10 - 15℃; for 0.333333h; Stage #2: With potassium 2-ethylhexanoate In butan-1-ol	80%

: 551-16-6
6-Aminopenicillanic Acid

: 132-98-9
penicillin V potassium

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate / water; acetone / 0.35 h / 10 - 15 °C 1.2: pH 2 2.1: butan-1-ol View Scheme

: 701-99-5
Phenoxyacetyl chloride

: 132-98-9
penicillin V potassium

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: sodium hydrogencarbonate / water; acetone / 0.35 h / 10 - 15 °C 1.2: pH 2 2.1: butan-1-ol View Scheme

: 132-98-9
penicillin V potassium

: 100-11-8
1-bromomethyl-4-nitro-benzene

: 58244-55-6
4-nitrobenzyl(2S,5R,6R)-3,3-dimethyl-7-oxo-6-phenoxyacetamido-1-aza-4-thiabicyclo<3.2.0>heptane-2-carboxylate

Conditions

Conditions	Yield
With sodium iodide In N,N-dimethyl-formamide for 15h; Ambient temperature;	97%

: 100-39-0
benzyl bromide

: 132-98-9
penicillin V potassium

: 1256-06-0
(2S,5R,6R)-benzyl-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide for 24h; Ambient temperature;	95%
In N,N-dimethyl-formamide Ambient temperature;

: C56H135ClN4Si7(4+)*4I(1-)

: 132-98-9
penicillin V potassium

: C72H152N6O5SSi7(4+)*4I(1-)

Conditions

Conditions	Yield
With 18-crown-6 ether; sodium iodide In N,N-dimethyl-formamide at 100℃; for 40h; Inert atmosphere; Sealed tube;	95%

: 132-98-9
penicillin V potassium

: 74-88-4
methyl iodide

: 2315-05-1
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 20℃; for 17h;	94%
In N,N-dimethyl-formamide at 20℃; for 1h;	65%
In N,N-dimethyl-formamide at 20℃; for 12h;	63%

: 625-56-9
Chloromethyl acetate

: 132-98-9
penicillin V potassium

: 72842-44-5
acetoxymethyl 6-(phenoxyacetamido)-penicillinate

Conditions

Conditions	Yield
In dimethyl sulfoxide for 20h; Ambient temperature;	92%

: C26H63ClN2Si3(2+)*2I(1-)

: 132-98-9
penicillin V potassium

: C42H80N4O5SSi3(2+)*2I(1-)

Conditions

Conditions	Yield
With 18-crown-6 ether; sodium iodide In N,N-dimethyl-formamide at 80℃; for 40h; Inert atmosphere; Sealed tube;	89%

Raw Materials

551-16-6

701-99-5

Downstream Products

52-67-5

2315-05-1

Total:149 Page 1 of 4 1 2 3 4 Next>>

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Consensus Reports

NTP Carcinogenesis Studies (gavage): No Evidence: Mouse, Rat NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-336 ,1988. . Reported in EPA TSCA Inventory.

Specification

The Penicillin V potassium salt, with the CAS registry number 132-98-9, is also known as Xanthylium,9-(2,4-disulfophenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, inner salt, sodiumsalt (1:1). It belongs to the product categories of Peptide Synthesis/Antibiotics; Chiral Reagents; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. Its EINECS number is 205-086-5. This chemical's molecular formula is C₁₆H₁₇KN₂O₅S and molecular weight is 388.47. What's more, its systematic name is Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate. Its classification codes are: (1)Antibacterial; (2)Drug / Therapeutic Agent; (3)Mutation data; (4)Tumor data. This chemical is a broad-spectrum penicillin antibiotic used orally in the treatment of mild to moderate infections by susceptible gram-positive organisms. It is used in biochemical research. It should be sealed and stored in a cool and dry place.

Physical properties of Penicillin V potassium salt are: (1)ACD/LogP: 1.875; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.10; (4)ACD/LogD (pH 7.4): -1.85; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 112.45 Å²; (13)Flash Point: 365.9 °C; (14)Enthalpy of Vaporization: 105 kJ/mol; (15)Boiling Point: 681.4 °C at 760 mmHg; (16)Vapour Pressure: 1.69E-19 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It may cause sensitisation by inhalation and skin contact. You should not breathe dust. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: [K+].O=C([O-])[C@@H]2N3C(=O)[C@@H](NC(=O)COc1ccccc1)[C@H]3SC2(C)C
(2)Std. InChI: InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1
(3)Std. InChIKey: HCTVWSOKIJULET-LQDWTQKMSA-M

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	1351mg/kg (1351mg/kg)	Drugs in Japan Vol. 6, Pg. 661, 1982.
mouse	LD50	intravenous	1gm/kg (1000mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 751, 1962.
mouse	LD50	oral	> 4gm/kg (4000mg/kg)	Drugs in Japan Vol. 6, Pg. 661, 1982.
mouse	LD50	subcutaneous	> 4gm/kg (4000mg/kg)	Drugs in Japan Vol. 6, Pg. 661, 1982.
rat	LD50	intramuscular	1124mg/kg (1124mg/kg)	Polish Journal of Pharmacology and Pharmacy. Vol. 29, Pg. 39, 1977.
rat	LD50	intraperitoneal	1750mg/kg (1750mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 751, 1962.
rat	LD50	oral	> 1040mg/kg (1040mg/kg)	Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.