ethyl 4-(2-oxo-4-phenyl-2,3-dihydro-1H-imidazol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 297631
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: CCOC(=O)N1CCC(CC1)n1cc([nH]c1=O)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1cc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-2-23-17(22)19-10-8-14(9-11-19)20-12-15(18-16(20)21)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,21)
• InChIKey: RPAJKOOCLQUVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-oxo-4-phenyl-2,3-dihydro-1H-imidazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-oxo-4-phenyl-3H-imidazol-1-yl)piperidine-1-carboxylate
• Synonyms: Ethyl 4-(2-oxo-4-phenyl-2,3-dihydro-1H-imidazol-1-yl)piperidine-1-carboxylate; 1-(1-Ethoxycarbonyl-4-piperidinyl)-4-phenyl-4-imidazolin-2-one; 1-(1-乙氧羰基-4-哌啶基)-4-苯基-4-二氢-1H-咪唑-2-酮

Database IDs

• CAS Number: 228111-37-3
• MDL Number: MFCD08064260
• PubChem SID: 180683162
• PubChem CID: 42553301

CALCULATED PROPERTIES

• Acid pKa: 10.7498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3835027
• LogD (pH = 7.4): 1.3833256
• Log P: 1.383505
• Molar Refractivity: 87.0189 cm^3
• Polarizability: 33.21523 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%