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

• ChemBase ID: 248227
• Molecular Formular: C11H13ClN4O2
• Molecular Mass: 268.69952
• Monoisotopic Mass: 268.07270336
• SMILES: n1n(cc(n1)CC(C(=O)O)N)c1ccccc1.Cl
• Canonical SMILES: OC(=O)C(Cc1nnn(c1)c1ccccc1)N.Cl
• InChI: InChI=1S/C11H12N4O2.ClH/c12-10(11(16)17)6-8-7-15(14-13-8)9-4-2-1-3-5-9;/h1-5,7,10H,6,12H2,(H,16,17);1H
• InChIKey: NPEUQANRJDUWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304137
• PubChem CID: 71758418

CALCULATED PROPERTIES

• Acid pKa: 1.8286861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4500235
• LogD (pH = 7.4): -1.4572996
• Log P: -1.4501255
• Molar Refractivity: 61.2572 cm^3
• Polarizability: 24.096655 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.009

Product Information

• Purity: 95%