benzyl N-(5-hydroxypentyl)carbamate

• ChemBase ID: 152269
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1ccc(cc1)COC(=O)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H19NO3/c15-10-6-2-5-9-14-13(16)17-11-12-7-3-1-4-8-12/h1,3-4,7-8,15H,2,5-6,9-11H2,(H,14,16)
• InChIKey: TYIYHFWLYLHCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(5-hydroxypentyl)carbamate
• IUPAC Traditional name: benzyl N-(5-hydroxypentyl)carbamate
• Synonyms: Benzyl N-(5-hydroxypentyl)carbamate; 5-(Z-Amino)-1-pentanol; N-(5-Hydroxypentyl)-carbamic Acid Phenylmethyl Ester; 5-[(Benzyloxycarbonyl)amino]-1-pentanol; N-Benzyloxycarbonyl-5-aminopentanol; 5-Amino-N-benzyloxycarbonylpentanol; 5-氨基-N-苄氧羰基戊醇; 5-(Z-氨基)-1-戊醇

Database IDs

• CAS Number: 87905-98-4
• MDL Number: MFCD01863135
• Beilstein Number: 4353228
• PubChem SID: 162246414; 24890215
• PubChem CID: 4072414

CALCULATED PROPERTIES

• Acid pKa: 15.790961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8689411
• LogD (pH = 7.4): 1.8689411
• Log P: 1.8689411
• Molar Refractivity: 66.0021 cm^3
• Polarizability: 25.737196 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 47-49°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Linear Formula: C6H5CH2O2CNH(CH2)5OH

DETAILS

Sigma Aldrich - 95902

Packaging
5 g in poly bottle