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

• ChemBase ID: 11406
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1n(c2c(n1)cccc2)CC(C)C(=O)O
• Canonical SMILES: OC(=O)C(Cn1nnc2c1cccc2)C
• InChI: InChI=1S/C10H11N3O2/c1-7(10(14)15)6-13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: DQDZZJOQSXHOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4233-62-9
• MDL Number: MFCD03043650
• PubChem SID: 160974713
• PubChem CID: 2913712

CALCULATED PROPERTIES

• Acid pKa: 4.24007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4020119
• LogD (pH = 7.4): -1.3229188
• Log P: 1.6829406
• Molar Refractivity: 64.6326 cm^3
• Polarizability: 21.647224 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false