N-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 257162
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1(C(=O)NCc2cc3c(OCO3)cc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H11N3O3/c16-12(15-4-3-13-7-15)14-6-9-1-2-10-11(5-9)18-8-17-10/h1-5,7H,6,8H2,(H,14,16)
• InChIKey: KQORQUITXFEHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)imidazole-1-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099598
• PubChem SID: 164313072
• PubChem CID: 39869845

CALCULATED PROPERTIES

• Acid pKa: 15.292269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41184425
• LogD (pH = 7.4): 0.41241473
• Log P: 0.41242203
• Molar Refractivity: 62.236 cm^3
• Polarizability: 24.115452 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): -0.21

Product Information

• Purity: 95%