2-amino-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide hydrochloride

• ChemBase ID: 255693
• Molecular Formular: C9H11ClN4O2
• Molecular Mass: 242.66224
• Monoisotopic Mass: 242.05705329
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)NC(=O)CN.Cl
• Canonical SMILES: NCC(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2.Cl
• InChI: InChI=1S/C9H10N4O2.ClH/c10-4-8(14)11-5-1-2-6-7(3-5)13-9(15)12-6;/h1-3H,4,10H2,(H,11,14)(H2,12,13,15);1H
• InChIKey: UOTLDCOAMKZZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)acetamide hydrochloride
• Synonyms: 2-amino-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD09971654
• PubChem SID: 164311603
• PubChem CID: 42913700

CALCULATED PROPERTIES

• Acid pKa: 12.600023
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.9140673
• LogD (pH = 7.4): -1.2196659
• Log P: -0.54101014
• Molar Refractivity: 58.2175 cm^3
• Polarizability: 20.214445 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.764

Product Information

• Purity: 95%