2-aminoethyl carbamate hydrochloride

• ChemBase ID: 246901
• Molecular Formular: C3H9ClN2O2
• Molecular Mass: 140.56876
• Monoisotopic Mass: 140.03525522
• SMILES: C(=O)(N)OCCN.Cl
• Canonical SMILES: NCCOC(=O)N.Cl
• InChI: InChI=1S/C3H8N2O2.ClH/c4-1-2-7-3(5)6;/h1-2,4H2,(H2,5,6);1H
• InChIKey: LDPISTXRFWPZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethyl carbamate hydrochloride
• IUPAC Traditional name: 2-aminoethyl carbamate hydrochloride
• Synonyms: 2-aminoethyl carbamate hydrochloride

Database IDs

• PubChem SID: 164302811
• PubChem CID: 71758106

CALCULATED PROPERTIES

• Acid pKa: 15.492298
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1607766
• LogD (pH = 7.4): -3.0131557
• Log P: -1.207981
• Molar Refractivity: 24.0393 cm^3
• Polarizability: 9.75948 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -1.251

Product Information

• Purity: 95%