5-methyl-1H-1,3-benzodiazole-2-carbaldehyde hydrochloride

• ChemBase ID: 18050
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: n1c([nH]c2c1cc(cc2)C)C=O.Cl
• Canonical SMILES: O=Cc1nc2c([nH]1)ccc(c2)C.Cl
• InChI: InChI=1S/C9H8N2O.ClH/c1-6-2-3-7-8(4-6)11-9(5-12)10-7;/h2-5H,1H3,(H,10,11);1H
• InChIKey: UXMGUQOZKBIBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-1,3-benzodiazole-2-carbaldehyde hydrochloride
• IUPAC Traditional name: 5-methyl-1H-1,3-benzodiazole-2-carbaldehyde hydrochloride
• Synonyms: 5-Methyl-1H-benzoimidazole-2-carbaldehyde hydrochloride

Database IDs

• CAS Number: 1185304-18-0
• MDL Number: MFCD08741494
• PubChem SID: 160981357
• PubChem CID: 45075173

CALCULATED PROPERTIES

• Acid pKa: 9.453805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1449811
• LogD (pH = 7.4): 2.148231
• Log P: 2.1516654
• Molar Refractivity: 46.0577 cm^3
• Polarizability: 18.323164 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false