benzyl N-(6-aminohexyl)carbamate hydrochloride

• ChemBase ID: 152718
• Molecular Formular: C14H23ClN2O2
• Molecular Mass: 286.79762
• Monoisotopic Mass: 286.14480567
• SMILES: c1ccc(cc1)COC(=O)NCCCCCCN.Cl
• Canonical SMILES: NCCCCCCNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C14H22N2O2.ClH/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13;/h3-5,8-9H,1-2,6-7,10-12,15H2,(H,16,17);1H
• InChIKey: GMSZGOGHNFZOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(6-aminohexyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(6-aminohexyl)carbamate hydrochloride
• Synonyms: Benzyl N-(6-aminohexyl)carbamate hydrochloride; N-Z-1,6-diaminohexane hydrochloride; N-Z-1,6-hexanediamine hydrochloride; N-(6-氨基己基)氨基甲酸苄酯 盐酸盐; N-Z-1,6-二氨基己烷 盐酸盐; N-苄氧羰基-1,6-二氨基己烷 盐酸盐

Database IDs

• CAS Number: 78618-06-1
• MDL Number: MFCD00270151
• Beilstein Number: 4727129
• PubChem SID: 24890258; 162246861
• PubChem CID: 13196229

CALCULATED PROPERTIES

• Acid pKa: 15.996111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8173603
• LogD (pH = 7.4): -0.3975835
• Log P: 2.2066278
• Molar Refractivity: 72.2606 cm^3
• Polarizability: 28.482603 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥97% (AT)
• Linear Formula: C6H5CH2OCONH(CH2)6NH2 · HCl

DETAILS

Sigma Aldrich - 96087

Other Notes
Introduction of a hexamethylenediamine linker1
Packaging
1 g in poly tube