3-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid

• ChemBase ID: 24833
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: n1(c(nnn1)SCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCSc1nnnn1c1ccccc1
• InChI: InChI=1S/C10H10N4O2S/c15-9(16)6-7-17-10-11-12-13-14(10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: OQHPRPRMWXDVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• Synonyms: 3-((1-phenyl-1H-tetrazol-5-yl)thio)propanoic acid; 3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid

Database IDs

• CAS Number: 1437-67-8
• MDL Number: MFCD00772095
• PubChem SID: 160988140
• PubChem CID: 649116

CALCULATED PROPERTIES

• Acid pKa: 3.7499785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18383543
• LogD (pH = 7.4): -1.3502872
• Log P: 1.9343554
• Molar Refractivity: 66.0583 cm^3
• Polarizability: 24.80762 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false