prop-2-en-1-yl N-(4-aminobutyl)carbamate hydrochloride

• ChemBase ID: 157766
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C=CCOC(=O)NCCCCN.Cl
• Canonical SMILES: NCCCCNC(=O)OCC=C.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-2-7-12-8(11)10-6-4-3-5-9;/h2H,1,3-7,9H2,(H,10,11);1H
• InChIKey: QEQBSZVBKDDMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(4-aminobutyl)carbamate hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl N-(4-aminobutyl)carbamate hydrochloride
• Synonyms: N-Alloc-1,4-diaminobutane hydrochloride; Allyl N-(4-aminobutyl)carbamate hydrochloride; N-Alloc-1,4-butandiamine hydrochloride; N-(4-氨基丁基)氨基甲酸烯丙酯 盐酸盐; N-烯丙氧羰基-1,4-二氨基丁烷 盐酸盐; N-烯丙氧羰基-1,4-丁二胺 盐酸盐

Database IDs

• CAS Number: 1049722-10-2
• MDL Number: MFCD06798160
• PubChem SID: 162251903; 24845766
• PubChem CID: 16211078

CALCULATED PROPERTIES

• Acid pKa: 16.060413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6907642
• LogD (pH = 7.4): -2.0686367
• Log P: 0.3242673
• Molar Refractivity: 47.6087 cm^3
• Polarizability: 18.657095 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT)
• Empirical Formula (Hill Notation): C8H16N2O2 · HCl