ethyl 3-amino-2-methylpropanoate hydrochloride

• ChemBase ID: 235436
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(C(CN)C)OCC.Cl
• Canonical SMILES: CCOC(=O)C(CN)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-9-6(8)5(2)4-7;/h5H,3-4,7H2,1-2H3;1H
• InChIKey: JTJMQKNQRBCBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-2-methylpropanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-2-methylpropanoate hydrochloride
• Synonyms: ethyl 3-amino-2-methylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD09260553
• PubChem SID: 164291346
• PubChem CID: 19611788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8304539
• LogD (pH = 7.4): -1.7461371
• Log P: 0.13522547
• Molar Refractivity: 34.795 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%