prop-2-en-1-yl N-(2-aminoethyl)carbamate hydrochloride

• ChemBase ID: 139109
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: C=CCOC(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)OCC=C.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c1-2-5-10-6(9)8-4-3-7;/h2H,1,3-5,7H2,(H,8,9);1H
• InChIKey: QDHZJBPUFKOFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(2-aminoethyl)carbamate hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl N-(2-aminoethyl)carbamate hydrochloride
• Synonyms: N-Alloc-1,2-diaminoethane hydrochloride; Allyl-N-(2-aminoethyl)carbamate hydrochloride; N-Alloc-ethylenediamine hydrochloride; N-烯丙氧羰基-1,2-二氨基乙烷 盐酸盐; 烯丙基-N-(2-氨基乙基)氨基甲酸酯 盐酸盐; N-烯丙氧羰基-乙二胺 盐酸盐

Database IDs

• MDL Number: MFCD05865258
• PubChem SID: 162233359; 24873499
• PubChem CID: 16213719

CALCULATED PROPERTIES

• Acid pKa: 15.296683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1943648
• LogD (pH = 7.4): -1.998736
• Log P: -0.25305513
• Molar Refractivity: 38.0987 cm^3
• Polarizability: 14.986617 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• 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: ≥98.0% (AT)
• Empirical Formula (Hill Notation): C6H12N2O2 · HCl

DETAILS

Sigma Aldrich - 51036

Packaging
1 g in poly tube