benzyl N-(3-aminopropyl)carbamate hydrochloride

• ChemBase ID: 152623
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: c1ccc(cc1)COC(=O)NCCCN.Cl
• Canonical SMILES: NCCCNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2,(H,13,14);1H
• InChIKey: XKMBTMXQMDLSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-aminopropyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(3-aminopropyl)carbamate hydrochloride
• Synonyms: N-Z-1,3-Diaminopropane hydrochloride; Benzyl N-(3-aminopropyl)carbamate hydrochloride; N-Z-1,3-Propanediamine hydrochloride; N-Z-1,3-二氨基丙烷 盐酸盐; N-(3-氨丙基)氨基甲酸苄酯 盐酸盐; N-Z-1,3-丙二胺 盐酸盐

Database IDs

• CAS Number: 17400-34-9
• MDL Number: MFCD00270153
• Beilstein Number: 4725495
• PubChem SID: 162246767; 24890261
• PubChem CID: 13196227

CALCULATED PROPERTIES

• Acid pKa: 15.7730665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.208405
• LogD (pH = 7.4): -1.4842848
• Log P: 0.8001279
• Molar Refractivity: 58.414 cm^3
• Polarizability: 22.956713 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °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)3NH2 · HCl

DETAILS

Sigma Aldrich - 96092

Other Notes
Building block1,2
Packaging
1, 5 g in poly bottle