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

• ChemBase ID: 11415
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n1(nnc2c1cccc2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nnc2c1cccc2)C
• InChI: InChI=1S/C9H9N3O2/c1-6(9(13)14)12-8-5-3-2-4-7(8)10-11-12/h2-6H,1H3,(H,13,14)
• InChIKey: MCHYXZGLOIXABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00964547
• PubChem SID: 160974722
• PubChem CID: 2756596

CALCULATED PROPERTIES

• Acid pKa: 3.8624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17044301
• LogD (pH = 7.4): -1.761002
• Log P: 1.4717058
• Molar Refractivity: 59.8526 cm^3
• Polarizability: 19.809359 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false