benzyl N-(4-hydroxycyclohexyl)carbamate

• ChemBase ID: 18437
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C1C(CCC(C1)NC(=O)OCc1ccccc1)O
• Canonical SMILES: OC1CCC(CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-13-8-6-12(7-9-13)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,15,17)
• InChIKey: JNPBKQOVSMBPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-hydroxycyclohexyl)carbamate
• IUPAC Traditional name: benzyl N-(4-hydroxycyclohexyl)carbamate
• Synonyms: 4-(Cbz-amino)cyclohexanol; N-Benzyloxycarbonyl-4-hydroxycyclohexylamine; 4-(Benzyloxycarbonylamino)cyclohexanol; N-Cbz-4-hydroxycyclohexane; ((4-Hydroxycyclohexyl)carbamic acid benzyl ester); (Cbz-amino)-4-hydroxycyclohexane; 4-(Z-amino)cyclohexanol; 4-(苄氧酰氨基)环己醇; ((4-羟基环己基)氨基甲酸苄酯); (Cbz-氨基)-4-羟基环己烷; 4-(Z-氨基)环己醇

Database IDs

• CAS Number: 16801-62-0
• MDL Number: MFCD02728352
• PubChem SID: 160981744; 24885820
• PubChem CID: 5175065

CALCULATED PROPERTIES

• Acid pKa: 14.84662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.949704
• LogD (pH = 7.4): 1.9497039
• Log P: 1.949704
• Molar Refractivity: 68.2825 cm^3
• Polarizability: 26.851816 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C; 162-164°C; 166-167°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 97%, predominantly trans
• Empirical Formula (Hill Notation): C14H19NO3

DETAILS

Sigma Aldrich - 684708

Packaging
5 g in glass bottle