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

• ChemBase ID: 103186
• Molecular Formular: C19H16Cl2N3NaO5S
• Molecular Mass: 492.30821
• Monoisotopic Mass: 491.00854127
• SMILES: Cc1c(c(no1)c1c(cccc1Cl)Cl)C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl.[Na+]
• InChI: InChI=1S/C19H17Cl2N3O5S.Na/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);/q;+1/p-1/t13-,14+,17-;/m1./s1
• InChIKey: GXOMMGAFBINOJY-SLINCCQESA-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
• IUPAC Traditional name: sodium dicloxacillin(1-)
• Synonyms: 3-(2,6-Dichlorophenyl-5-methyl-4-isoxazolyl penicillin; DICLOXACILLIN SODIUM SALT

Database IDs

• CAS Number: 13412-64-1
• EC Number: 206-444-3
• PubChem SID: 162103287
• PubChem CID: 23667628

CALCULATED PROPERTIES

• Acid pKa: 3.7486086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1539227
• LogD (pH = 7.4): -0.3794561
• Log P: 2.9057844
• Molar Refractivity: 122.279 cm^3
• Polarizability: 43.778053 Å^3
• Polar Surface Area: 115.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-225°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: XH8925000

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02150876

Sodium salt