ethyl N-[2-(ethylamino)acetyl]carbamate hydrochloride

• ChemBase ID: 233702
• Molecular Formular: C7H15ClN2O3
• Molecular Mass: 210.6586
• Monoisotopic Mass: 210.07712003
• SMILES: N(C(=O)OCC)C(=O)CNCC.Cl
• Canonical SMILES: CCNCC(=O)NC(=O)OCC.Cl
• InChI: InChI=1S/C7H14N2O3.ClH/c1-3-8-5-6(10)9-7(11)12-4-2;/h8H,3-5H2,1-2H3,(H,9,10,11);1H
• InChIKey: ASWWPJVQBMZVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(ethylamino)acetyl]carbamate hydrochloride
• IUPAC Traditional name: ethyl N-[2-(ethylamino)acetyl]carbamate hydrochloride
• Synonyms: ethyl (ethylamino)acetylcarbamate hydrochloride

Database IDs

• MDL Number: MFCD08447211
• PubChem SID: 164289612
• PubChem CID: 20847943

CALCULATED PROPERTIES

• Acid pKa: 7.9270296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2073991
• LogD (pH = 7.4): -1.7885796
• Log P: -1.3053586
• Molar Refractivity: 43.2869 cm^3
• Polarizability: 17.190205 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.471

Product Information

• Purity: 95%
• Salt Data: HCl