benzyl N-(4-hydroxybutyl)carbamate

• ChemBase ID: 152251
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1ccc(cc1)COC(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H17NO3/c14-9-5-4-8-13-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,13,15)
• InChIKey: BNFLPFDVXGOHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-hydroxybutyl)carbamate
• IUPAC Traditional name: benzyl N-(4-hydroxybutyl)carbamate
• Synonyms: Benzyl N-(4-hydroxybutyl)carbamate; 4-(Z-Amino)-1-butanol; N-(4-羟基丁基)氨基甲酸苄酯; 4-(Z-氨基)-1-丁醇

Database IDs

• CAS Number: 17996-13-3
• MDL Number: MFCD01861335
• Beilstein Number: 2214428
• PubChem SID: 162246396; 24890212
• PubChem CID: 3366758

CALCULATED PROPERTIES

• Acid pKa: 15.530414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4243724
• LogD (pH = 7.4): 1.4243724
• Log P: 1.4243724
• Molar Refractivity: 61.4011 cm^3
• Polarizability: 23.898941 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Linear Formula: C6H5CH2O2CNH(CH2)4OH

DETAILS

Sigma Aldrich - 95887

Packaging
1 g in poly bottle