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

• ChemBase ID: 101806
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C(=O)(NCCN)OCC=C
• Canonical SMILES: NCCNC(=O)OCC=C
• InChI: InChI=1S/C6H12N2O2/c1-2-5-10-6(9)8-4-3-7/h2H,1,3-5,7H2,(H,8,9)
• InChIKey: ZEDOIHSWNTZHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl N-(2-aminoethyl)carbamate
• IUPAC Traditional name: prop-2-en-1-yl N-(2-aminoethyl)carbamate
• Synonyms: allyl N-(2-aminoethyl)carbamate

Database IDs

• CAS Number: 223741-66-0
• MDL Number: MFCD08062281
• PubChem SID: 162088241
• PubChem CID: 16213720

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

Product Information

• Purity: 97%