2-(1H-1,2,3-benzotriazol-1-yl)acetic acid

• ChemBase ID: 11057
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1(nnc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc2c1cccc2
• InChI: InChI=1S/C8H7N3O2/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2,(H,12,13)
• InChIKey: QOXXZTPKJWPIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-benzotriazol-1-yl)acetic acid
• IUPAC Traditional name: 1H-benzotriazole-1-acetic acid
• Synonyms: 1H-1,2,3-Benzotriazol-1-ylacetic acid; Benzotriazol-1-ylacetic acid; Benzotriazol-1-yl-acetic acid

Database IDs

• CAS Number: 4144-64-3
• MDL Number: MFCD00553342
• PubChem SID: 160974364
• PubChem CID: 313450

CALCULATED PROPERTIES

• Acid pKa: 3.7986012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.80083907
• LogD (pH = 7.4): -2.3601918
• Log P: 0.9029415
• Molar Refractivity: 55.3587 cm^3
• Polarizability: 17.97326 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Partition Coefficient: 0.378
• Hydrophobicity(logP): 0.827

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%