3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 257975
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c2c(n(c1)CCC(=O)N)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2c(cc1C)ncn2CCC(=O)N
• InChI: InChI=1S/C12H15N3O/c1-8-5-10-11(6-9(8)2)15(7-14-10)4-3-12(13)16/h5-7H,3-4H2,1-2H3,(H2,13,16)
• InChIKey: SBCFVMSQHHCZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: 3-(5,6-dimethyl-1,3-benzodiazol-1-yl)propanamide
• Synonyms: 3-(5,6-dimethyl-1H-benzimidazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD00833539
• PubChem SID: 164313885
• PubChem CID: 639429

CALCULATED PROPERTIES

• Acid pKa: 16.477516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81013036
• LogD (pH = 7.4): 1.3917587
• Log P: 1.4180763
• Molar Refractivity: 62.5538 cm^3
• Polarizability: 24.906183 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%