(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid

• ChemBase ID: 60067
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1(nnnc1)[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](n1cnnn1)C
• InChI: InChI=1S/C4H6N4O2/c1-3(4(9)10)8-2-5-6-7-8/h2-3H,1H3,(H,9,10)/t3-/m0/s1
• InChIKey: ZFQPVPQCMQGGHT-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(1,2,3,4-tetrazol-1-yl)propanoic acid
• Synonyms: (2S)-2-(1H-Tetrazol-1-yl)propanoic acid; (S)-2-(1H-tetrazol-1-yl)propanoic acid

Database IDs

• CAS Number: 1212174-51-0
• MDL Number: MFCD11868184
• PubChem SID: 162025808
• PubChem CID: 39732345

CALCULATED PROPERTIES

• Acid pKa: 3.084896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9851973
• LogD (pH = 7.4): -4.0641503
• Log P: -0.60054076
• Molar Refractivity: 44.1131 cm^3
• Polarizability: 11.668138 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false