ethyl 4-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 244249
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CC(CN)C)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(CN)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-10-7(9)4-6(2)5-8;/h6H,3-5,8H2,1-2H3;1H
• InChIKey: CGGZZAHNIGMEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: ethyl 4-amino-3-methylbutanoate hydrochloride
• Synonyms: ethyl 4-amino-3-methylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD22628486
• PubChem SID: 164300159
• PubChem CID: 71757460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7782624
• LogD (pH = 7.4): -2.3627963
• Log P: 0.24587323
• Molar Refractivity: 39.4471 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%