3-benzylimidazolidin-4-one hydrochloride

• ChemBase ID: 243902
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N1(C(=O)CNC1)Cc1ccccc1.Cl
• Canonical SMILES: O=C1CNCN1Cc1ccccc1.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c13-10-6-11-8-12(10)7-9-4-2-1-3-5-9;/h1-5,11H,6-8H2;1H
• InChIKey: CFHCOTNUNBMOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylimidazolidin-4-one hydrochloride
• IUPAC Traditional name: 3-benzylimidazolidin-4-one hydrochloride
• Synonyms: 3-benzylimidazolidin-4-one hydrochloride

Database IDs

• MDL Number: MFCD22628404
• PubChem SID: 164299812
• PubChem CID: 14175563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4625942
• LogD (pH = 7.4): 0.5867272
• Log P: 0.58856344
• Molar Refractivity: 49.8467 cm^3
• Polarizability: 19.696293 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.907

Product Information

• Purity: 95%