prop-2-en-1-yl N-(6-aminohexyl)carbamate hydrochloride

• ChemBase ID: 151563
• Molecular Formular: C10H21ClN2O2
• Molecular Mass: 236.73894
• Monoisotopic Mass: 236.1291556
• SMILES: C=CCOC(=O)NCCCCCCN.Cl
• Canonical SMILES: NCCCCCCNC(=O)OCC=C.Cl
• InChI: InChI=1S/C10H20N2O2.ClH/c1-2-9-14-10(13)12-8-6-4-3-5-7-11;/h2H,1,3-9,11H2,(H,12,13);1H
• InChIKey: IDAXSHZWLHJRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(6-aminohexyl)carbamate hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl N-(6-aminohexyl)carbamate hydrochloride
• Synonyms: N-Alloc-1,6-diaminohexane hydrochloride; Allyl N-(6-aminohexyl)carbamate hydrochloride; N-Alloc-1,6-hexanediamine hydrochloride; N-(6-氨基己基)氨基甲酸烯丙酯 盐酸盐; N-烯丙氧羰基-1,6-二氨基己烷 盐酸盐; N-烯丙氧羰基-1,6-己二胺 盐酸盐

Database IDs

• CAS Number: 184292-16-8
• MDL Number: MFCD10567451
• PubChem SID: 24885905; 162245716
• PubChem CID: 16218407

CALCULATED PROPERTIES

• Acid pKa: 16.165129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8105836
• LogD (pH = 7.4): -1.3908068
• Log P: 1.2134047
• Molar Refractivity: 56.8107 cm^3
• Polarizability: 22.33444 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C10H20N2O2 · HCl