3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 257106
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C11H13N3O/c1-8-13-9-4-2-3-5-10(9)14(8)7-6-11(12)15/h2-5H,6-7H2,1H3,(H2,12,15)
• InChIKey: HZTUIHZIQKFSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: 3-(2-methyl-1,3-benzodiazol-1-yl)propanamide
• Synonyms: 3-(2-methyl-1H-benzimidazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD01106018
• PubChem SID: 164313016
• PubChem CID: 225773

CALCULATED PROPERTIES

• Acid pKa: 16.398586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1671485
• LogD (pH = 7.4): 0.4906494
• Log P: 0.5142982
• Molar Refractivity: 56.9121 cm^3
• Polarizability: 23.141832 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Product Information

• Purity: 95%