2-(1H-1,2,3-benzotriazol-5-ylformamido)acetic acid

• ChemBase ID: 286485
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCC(=O)O)c2
• Canonical SMILES: OC(=O)CNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C9H8N4O3/c14-8(15)4-10-9(16)5-1-2-6-7(3-5)12-13-11-6/h1-3H,4H2,(H,10,16)(H,14,15)(H,11,12,13)
• InChIKey: AOPUSBUMZXRXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazol-5-ylformamido)acetic acid
• IUPAC Traditional name: (1H-1,2,3-benzotriazol-5-ylformamido)acetic acid
• Synonyms: 2-(1H-1,2,3-benzotriazol-5-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD11648323
• PubChem SID: 180672016
• PubChem CID: 43354504

CALCULATED PROPERTIES

• Acid pKa: 3.3368728
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.295205
• LogD (pH = 7.4): -3.6243248
• Log P: -0.14641815
• Molar Refractivity: 54.1178 cm^3
• Polarizability: 20.8758 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.373

Product Information

• Purity: 95%