2-(2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid

• ChemBase ID: 259135
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(nc(cn1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-10(15)6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,14,15)
• InChIKey: ZCYGMFCBXFGAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857954
• PubChem SID: 164315045
• PubChem CID: 39870985

CALCULATED PROPERTIES

• Acid pKa: 3.7232764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5455604
• LogD (pH = 7.4): -2.1449268
• Log P: 1.233
• Molar Refractivity: 64.6032 cm^3
• Polarizability: 20.71736 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%