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

• ChemBase ID: 61388
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1cn(c2c1cccc2)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C10H11N3O/c11-10(14)5-6-13-7-12-8-3-1-2-4-9(8)13/h1-4,7H,5-6H2,(H2,11,14)
• InChIKey: UTOCMNYFMMLILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)propanamide
• Synonyms: 3-(1H-Benzimidazol-1-yl)propanamide; 3-Benzoimidazol-1-yl-propionamide

Database IDs

• CAS Number: 22492-17-7
• MDL Number: MFCD02060187
• PubChem SID: 162027129
• PubChem CID: 639428

CALCULATED PROPERTIES

• Acid pKa: 16.319975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08710226
• LogD (pH = 7.4): 0.38492215
• Log P: 0.3912335
• Molar Refractivity: 52.4714 cm^3
• Polarizability: 21.378405 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.537
• Hydrophobicity(logP): 0.481

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%