methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate

• ChemBase ID: 60164
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1cc(ccc1C(=O)OC)Cn1nnc2c1cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1nnc2c1cccc2
• InChI: InChI=1S/C15H13N3O2/c1-20-15(19)12-8-6-11(7-9-12)10-18-14-5-3-2-4-13(14)16-17-18/h2-9H,10H2,1H3
• InChIKey: HSLJIOGNIIZZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(1,2,3-benzotriazol-1-ylmethyl)benzoate
• Synonyms: Methyl 4-(1H-1,2,3-benzotriazol-1-ylmethyl)-benzoate

Database IDs

• MDL Number: MFCD01570570
• PubChem SID: 162025905
• PubChem CID: 2823339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1529043
• LogD (pH = 7.4): 3.1529083
• Log P: 3.1529083
• Molar Refractivity: 85.912 cm^3
• Polarizability: 29.541458 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false