Penicillin V potassium salt

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.

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: