5,6-dimethyl-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 59477
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)C=O
• Canonical SMILES: O=Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C10H10N2O/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-5H,1-2H3,(H,11,12)
• InChIKey: KCPBNQLILGREDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 5,6-dimethyl-1H-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 5,6-Dimethyl-1H-benzimidazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD08060678
• PubChem SID: 162064240
• PubChem CID: 21757579

CALCULATED PROPERTIES

• Acid pKa: 9.667063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6543977
• LogD (pH = 7.4): 2.6628966
• Log P: 2.6650867
• Molar Refractivity: 51.0989 cm^3
• Polarizability: 20.087496 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