4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid

• ChemBase ID: 123167
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1n(c2c(n1)cccc2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C14H11N3O2/c18-14(19)11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2,(H,18,19)
• InChIKey: RDMODFHZZDKNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(1,2,3-benzotriazol-1-ylmethyl)benzoic acid
• Synonyms: 4-((1H-benzo[d][1,2,3]triazol-1-yl)methyl)benzoic acid; 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoic acid

Database IDs

• MDL Number: MFCD07348585
• PubChem SID: 162217520
• PubChem CID: 7131154

CALCULATED PROPERTIES

• Acid pKa: 4.114591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4070909
• LogD (pH = 7.4): -0.28275877
• Log P: 2.8070142
• Molar Refractivity: 81.1429 cm^3
• Polarizability: 27.442492 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%