1-{[(6R,7R)-2-carboxylato-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium hydrate

• ChemBase ID: 138290
• Molecular Formular: C19H19N3O5S2
• Molecular Mass: 433.50126
• Monoisotopic Mass: 433.07661272
• SMILES: c1cc[n+](cc1)CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc2cccs2)SC1)C(=O)[O-].O
• Canonical SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccccc1)Cc1cccs1.O
• InChI: InChI=1S/C19H17N3O4S2.H2O/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21;/h1-8,15,18H,9-11H2,(H-,20,23,25,26);1H2/t15-,18-;/m1./s1
• InChIKey: KZYZSCXFERELNV-KQKCUOLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(6R,7R)-2-carboxylato-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium hydrate
• IUPAC Traditional name: cephaloridine hydrate
• Synonyms: Cephaloridine hydrate; 头孢噻啶 水合物

Database IDs

• CAS Number: 102039-86-1
• EC Number: 200-052-6
• MDL Number: MFCD00150011
• PubChem SID: 162232547
• PubChem CID: 51063108

CALCULATED PROPERTIES

• Acid pKa: 3.2866704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3217037
• LogD (pH = 7.4): -3.3235524
• Log P: -3.0940704
• Molar Refractivity: 117.2748 cm^3
• Polarizability: 40.606102 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UU3675000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 42/43
• Safety Statements: 22-36/37-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H17N3O4S2 · xH2O