benzyl N-(4-oxocyclohexyl)carbamate

• ChemBase ID: 18436
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1C(CCC(=O)C1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC1CCC(=O)CC1)OCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-13-8-6-12(7-9-13)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,17)
• InChIKey: VHXBIBFCJISKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-oxocyclohexyl)carbamate
• IUPAC Traditional name: benzyl N-(4-oxocyclohexyl)carbamate
• Synonyms: 4-N-Cbz-cyclohexanone; (4-Oxocyclohexyl)carbamic acid benzyl ester; 4-(Benzyloxycarbonylamino)cyclohexanone; Benzyl 4-oxocyclohexylcarbamate; N-Cbz-4-aminocyclohexanone; 4-(Cbz-amino)cyclohexanone; N-Benzyloxycarbonyl-4-oxocyclohexylamine; 4-(Benzyloxycarbonylamino)cyclohexanone; 4-N-Cbz-Aminocyclohexanone; 4-(苄氧酰氨基)环己酮; 4-氧代环己基氨基甲酸苄酯; N-Cbz-4-氨基环己酮; 4-(苄氧酰氨基)环已酮

Database IDs

• CAS Number: 16801-63-1
• MDL Number: MFCD06658393
• PubChem SID: 160981743
• PubChem CID: 14615292

CALCULATED PROPERTIES

• Acid pKa: 14.925477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1572049
• LogD (pH = 7.4): 2.1572049
• Log P: 2.1572049
• Molar Refractivity: 67.2544 cm^3
• Polarizability: 26.307358 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84 °C; 81-83°C; 86-87°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H17NO3

DETAILS

Sigma Aldrich - 694541

Packaging
1, 5 g in glass bottle