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

• ChemBase ID: 11158
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1nc2c(n1CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
• InChIKey: NZNPMUUOXMZCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 654-15-9
• MDL Number: MFCD00964153
• PubChem SID: 160974465
• PubChem CID: 563218

CALCULATED PROPERTIES

• Log P: 1.1399543
• Molar Refractivity: 60.0581 cm^3
• Polarizability: 19.809479 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.190633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18770237
• LogD (pH = 7.4): -1.8999232

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%