5-benzoyl-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 264690
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: n1c2cc(C(=O)c3ccccc3)ccc2[nH]c1.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)c1ccccc1.Cl
• InChI: InChI=1S/C14H10N2O.ClH/c17-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)16-9-15-12;/h1-9H,(H,15,16);1H
• InChIKey: ZCHQREPJTJIXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 5-benzoyl-1H-1,3-benzodiazole hydrochloride
• Synonyms: 5-benzoyl-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD15209535
• PubChem SID: 164320600
• PubChem CID: 47002263

CALCULATED PROPERTIES

• Acid pKa: 11.704435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.630825
• LogD (pH = 7.4): 2.7175753
• Log P: 2.718857
• Molar Refractivity: 65.544 cm^3
• Polarizability: 26.348171 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.927

Product Information

• Purity: 95%