sodium (2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate

• ChemBase ID: 312936
• Molecular Formular: C19H18Cl2N3NaO6S
• Molecular Mass: 510.32349
• Monoisotopic Mass: 509.01910595
• SMILES: c1(c(cccc1Cl)Cl)c1noc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O[Na])(C)C)C.O
• Canonical SMILES: [Na]OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl.O
• InChI: InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1
• InChIKey: SIGZQNJITOWQEF-VICXVTCVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,5R,6R)-6-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydrate
• IUPAC Traditional name: dicloxacillin sodium hydrate
• Synonyms: Diclocil; Dicloxacillin Sodium

Database IDs

• CAS Number: 13412-64-1

CALCULATED PROPERTIES

• Acid pKa: 13.567884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7651997
• LogD (pH = 7.4): 2.7651997
• Log P: 2.7652
• Molar Refractivity: 110.5143 cm^3
• Polarizability: 45.795547 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium Salt