3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoic acid hydrate

• ChemBase ID: 158794
• Molecular Formular: C13H15N3O6S2
• Molecular Mass: 373.4047
• Monoisotopic Mass: 373.04022722
• SMILES: c1cc(ccc1NC(=O)CCC(=O)O)S(=O)(=O)Nc1nccs1.O
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)CCC(=O)O.O
• InChI: InChI=1S/C13H13N3O5S2.H2O/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13;/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19);1H2
• InChIKey: QZIZYTCUSHTEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}carbamoyl)propanoic acid hydrate
• IUPAC Traditional name: succinylsulfathiazole hydrate
• Synonyms: N4-Succinylsulfathiazole monohydrate; N4-琥珀酰磺胺噻唑 一水合物

Database IDs

• CAS Number: 6101-17-3
• MDL Number: MFCD00150307
• Beilstein Number: 349989
• PubChem SID: 162252929
• PubChem CID: 8308

CALCULATED PROPERTIES

• Acid pKa: 3.3619187
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2780585
• LogD (pH = 7.4): -3.0957887
• Log P: 0.866527
• Molar Refractivity: 83.3282 cm^3
• Polarizability: 32.270557 Å^3
• Polar Surface Area: 125.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H13N3O5S · H2O

DETAILS

Sigma Aldrich - 46900

Legal Information
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