benzyl N-(4-aminobutyl)carbamate hydrochloride

• ChemBase ID: 152732
• Molecular Formular: C12H19ClN2O2
• Molecular Mass: 258.74446
• Monoisotopic Mass: 258.11350554
• SMILES: c1ccc(cc1)COC(=O)NCCCCN.Cl
• Canonical SMILES: NCCCCNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C12H18N2O2.ClH/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2,(H,14,15);1H
• InChIKey: ZVNNCIIFBSRHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-aminobutyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(4-aminobutyl)carbamate hydrochloride
• Synonyms: Benzyl N-(4-aminobutyl)carbamate hydrochloride; N-Z-1,4-Butanediamine hydrochloride; N-(4-氨基丁基)氨基甲酸苄酯 盐酸盐; N-苄氧羰基-1,4-二氨基丁烷 盐酸盐

Database IDs

• CAS Number: 18807-73-3
• MDL Number: MFCD00270149
• Beilstein Number: 4725911
• PubChem SID: 24890253; 162246875
• PubChem CID: 13120301

CALCULATED PROPERTIES

• Acid pKa: 15.89693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.697541
• LogD (pH = 7.4): -1.0754135
• Log P: 1.3174906
• Molar Refractivity: 63.0586 cm^3
• Polarizability: 24.797998 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196 °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% (AT)
• Linear Formula: C6H5CH2OCONH(CH2)4NH2.HCl

DETAILS

Sigma Aldrich - 96081

Other Notes
Protected diamine building block, e.g. synthesis of spermidine analogues1,2,3
Packaging
1 g in poly bottle