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

• ChemBase ID: 14126
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c12c(nn(n1)CC(=O)O)cccc2
• Canonical SMILES: OC(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C8H7N3O2/c12-8(13)5-11-9-6-3-1-2-4-7(6)10-11/h1-4H,5H2,(H,12,13)
• InChIKey: DQVKBZMURLITOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4144-68-7
• MDL Number: MFCD01812492
• PubChem SID: 160977433
• PubChem CID: 645549

CALCULATED PROPERTIES

• Acid pKa: 3.719538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8153953
• LogD (pH = 7.4): -2.332943
• Log P: 0.96456647
• Molar Refractivity: 55.6808 cm^3
• Polarizability: 17.96966 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

Product Information

• Empirical Formula (Hill Notation): C8H7N3O2

DETAILS

Sigma Aldrich - CBR00336

Other Notes
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Legal Information
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