N-[1H-1,2,3-benzotriazol-1-yl(phenyl)methyl]pyridine-3-carboxamide

• ChemBase ID: 147656
• Molecular Formular: C19H15N5O
• Molecular Mass: 329.3553
• Monoisotopic Mass: 329.12766013
• SMILES: c1ccc(cc1)C(NC(=O)c1cccnc1)n1c2ccccc2nn1
• Canonical SMILES: O=C(c1cccnc1)NC(n1nnc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C19H15N5O/c25-19(15-9-6-12-20-13-15)21-18(14-7-2-1-3-8-14)24-17-11-5-4-10-16(17)22-23-24/h1-13,18H,(H,21,25)
• InChIKey: BABUDAQOHSIBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1H-1,2,3-benzotriazol-1-yl(phenyl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1,2,3-benzotriazol-1-yl(phenyl)methyl]pyridine-3-carboxamide
• Synonyms: N-(1H-Benzotriazol-1-ylphenylmethyl)-3-pyridinecarboxamide; N-(1H-苯并三唑-1-苯基甲基)-3-吡啶甲酰胺

Database IDs

• CAS Number: 138768-28-2
• MDL Number: MFCD00205103
• PubChem SID: 24868721; 162241843
• PubChem CID: 4556939

CALCULATED PROPERTIES

• Acid pKa: 11.707423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1287127
• LogD (pH = 7.4): 3.1335924
• Log P: 3.1336741
• Molar Refractivity: 104.5315 cm^3
• Polarizability: 36.735733 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-188 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H15N5O

DETAILS

Sigma Aldrich - 452734

Packaging
5 g in glass bottle
Application
Reactant for:
• Preparation of 3-substituted pyridinium salts1