benzyl N-(2-aminoethyl)carbamate hydrochloride

• ChemBase ID: 148603
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: c1ccc(cc1)COC(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9;/h1-5H,6-8,11H2,(H,12,13);1H
• InChIKey: QMLKQXIAPAAIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-aminoethyl)carbamate hydrochloride
• IUPAC Traditional name: benzyl N-(2-aminoethyl)carbamate hydrochloride
• Synonyms: N-Z-1,2-Diaminoethane hydrochloride; Benzyl N-(2-aminoethyl)carbamate hydrochloride; N-Z-Ethylenediamine hydrochloride; Benzyl N-(2-aminoethyl)carbamate hydrochloride; N-(2-氨基乙基)氨基甲酸苄酯 盐酸盐; N-苄氧羰基-1,2-二氨基乙烷 盐酸盐; N-苄氧羰基乙二胺 盐酸盐

Database IDs

• CAS Number: 18807-71-1
• MDL Number: MFCD00270150
• Beilstein Number: 4724532
• PubChem SID: 24868567; 24890257; 162242778
• PubChem CID: 12715871

CALCULATED PROPERTIES

• Acid pKa: 15.156766
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2011414
• LogD (pH = 7.4): -1.0055128
• Log P: 0.74016815
• Molar Refractivity: 53.5486 cm^3
• Polarizability: 21.11631 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-172 °C(lit.); 169-174 °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); 95%; 95+%
• Grade: purum
• Linear Formula: C6H5CH2OCONHCH2CH2NH2 · HCl

DETAILS

Sigma Aldrich - 454311

Packaging
1, 5 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 96086

Other Notes
Building block for introducing a linker chain1,2,3