3-(1H-imidazol-1-yl)propanamide

• ChemBase ID: 36972
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1(cncc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cncc1
• InChI: InChI=1S/C6H9N3O/c7-6(10)1-3-9-4-2-8-5-9/h2,4-5H,1,3H2,(H2,7,10)
• InChIKey: VMQUSGWKCTXCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)propanamide
• IUPAC Traditional name: 3-(imidazol-1-yl)propanamide
• Synonyms: 3-(1H-Imidazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD02077567
• PubChem SID: 161000279
• PubChem CID: 14088730

CALCULATED PROPERTIES

• Acid pKa: 15.984647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5459461
• LogD (pH = 7.4): -1.0817133
• Log P: -1.0134947
• Molar Refractivity: 36.5157 cm^3
• Polarizability: 13.904869 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -1.113

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%