benzyl N-(5-aminopentyl)carbamate hydrochloride

• ChemBase ID: 152648
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: c1ccc(cc1)COC(=O)NCCCCCN.Cl
• Canonical SMILES: NCCCCCNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c14-9-5-2-6-10-15-13(16)17-11-12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11,14H2,(H,15,16);1H
• InChIKey: VYIRBXGDTOPWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(5-aminopentyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(5-aminopentyl)carbamate hydrochloride
• Synonyms: N-Z-1,5-diaminopentane hydrochloride; Benzyl N-(5-aminopentyl)carbamate hydrochloride; N-Z-1,5-pentanediamine hydrochloride; N-Z-1,5-二氨基戊烷 盐酸盐; N-(5-氨基戊基)氨基甲酸苄酯 盐酸盐; N-Z-1,5-戊二胺 盐酸盐

Database IDs

• CAS Number: 18807-74-4
• MDL Number: MFCD00270152
• Beilstein Number: 3737595
• PubChem SID: 24890260; 162246792
• PubChem CID: 13196228

CALCULATED PROPERTIES

• Acid pKa: 15.950763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2619284
• LogD (pH = 7.4): -0.84213746
• Log P: 1.7620592
• Molar Refractivity: 67.6596 cm^3
• Polarizability: 26.640005 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °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: ≥98.0%
• Linear Formula: C6H5CH2OCONH(CH2)5NH2 · HCl

DETAILS

Sigma Aldrich - 96091

Other Notes
Introduction of a pentamethylene linker1,2; Synthesis of a polyamine3
Packaging
500 mg in glass bottle