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

• ChemBase ID: 131134
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: c1[nH]nc(n1)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1n[nH]cn1)N
• InChI: InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9)
• InChIKey: CAPORZWUTKSILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-1,2,4-triazol-3-yl)propanoic acid
• IUPAC Traditional name: triazolealanine
• Synonyms: (±)-2-Amino-3-(1,2,4-triazol-3-yl)propionic acid; DL-1,2,4-Triazole-3-alanine; β-(1,2,4-Triazol-3-yl)-DL-alanine

Database IDs

• CAS Number: 10109-05-4
• EC Number: 233-301-2
• MDL Number: MFCD00055957
• PubChem SID: 162225412; 24900592
• PubChem CID: 92235

CALCULATED PROPERTIES

• Acid pKa: 0.7910647
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.401593
• LogD (pH = 7.4): -3.424364
• Log P: -3.4018447
• Molar Refractivity: 37.4329 cm^3
• Polarizability: 13.957019 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - T9299

Linkage
Inhibitory histidine analog.