ethyl 3-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 143725
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: CCOC(=O)CC(C(C)C)N.Cl
• Canonical SMILES: CCOC(=O)CC(C(C)C)N.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-4-11-8(10)5-7(9)6(2)3;/h6-7H,4-5,9H2,1-3H3;1H
• InChIKey: JHAWFIWKNHMVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193895
• PubChem SID: 162237942
• PubChem CID: 18321650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0998998
• LogD (pH = 7.4): -1.233693
• Log P: 0.89630944
• Molar Refractivity: 43.6349 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H18ClNO2

DETAILS

Sigma Aldrich - CBR00804

Other Notes
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Legal Information
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