1-(1H-indole-2-carbonyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 134865
• Molecular Formular: C15H10N4O
• Molecular Mass: 262.2661
• Monoisotopic Mass: 262.08546096
• SMILES: c1ccc2c(c1)cc([nH]2)C(=O)n1c2ccccc2nn1
• Canonical SMILES: O=C(n1nnc2c1cccc2)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C15H10N4O/c20-15(13-9-10-5-1-2-6-11(10)16-13)19-14-8-4-3-7-12(14)17-18-19/h1-9,16H
• InChIKey: LRWWEKWNESRKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indole-2-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(1H-indole-2-carbonyl)-1,2,3-benzotriazole
• Synonyms: 1-(1H-Indol-2-ylcarbonyl)-1H-benzotriazole; 1-(1H-吲哚-2-羰基)-1H-苯骈三氮唑

Database IDs

• CAS Number: 586959-21-9
• MDL Number: MFCD03837821
• PubChem SID: 24882308; 162229141
• PubChem CID: 3572387

CALCULATED PROPERTIES

• Acid pKa: 11.399021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.494028
• LogD (pH = 7.4): 2.4939907
• Log P: 2.4940288
• Molar Refractivity: 74.9629 cm^3
• Polarizability: 30.506218 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H10N4O

DETAILS

Sigma Aldrich - 630608

Packaging
1 g in glass bottle