(2S)-2-amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 280913
• Molecular Formular: C5H9ClN4O2
• Molecular Mass: 192.60356
• Monoisotopic Mass: 192.04140323
• SMILES: n1cnn(C[C@@H](C(=O)O)N)c1.Cl
• Canonical SMILES: N[C@H](C(=O)O)Cn1cncn1.Cl
• InChI: InChI=1S/C5H8N4O2.ClH/c6-4(5(10)11)1-9-3-7-2-8-9;/h2-4H,1,6H2,(H,10,11);1H/t4-;/m0./s1
• InChIKey: LDZCYWOIOKANPQ-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(1,2,4-triazol-1-yl)propanoic acid hydrochloride
• Synonyms: (2S)-2-amino-3-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09971776
• PubChem SID: 180666444
• PubChem CID: 43810908

CALCULATED PROPERTIES

• Acid pKa: 0.8172294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.65579
• LogD (pH = 7.4): -3.669384
• Log P: -3.6556468
• Molar Refractivity: 47.9152 cm^3
• Polarizability: 13.957373 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.269

Product Information

• Purity: 95%