2-amino-3-ethylpentanoic acid hydrochloride

• ChemBase ID: 284033
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(N)C(CC)CC)O.Cl
• Canonical SMILES: CCC(C(C(=O)O)N)CC.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-5(4-2)6(8)7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H
• InChIKey: YEMUXXUCOCKXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethylpentanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-ethylpentanoic acid hydrochloride
• Synonyms: 2-amino-3-ethylpentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20502053
• PubChem SID: 180669564
• PubChem CID: 54595844

CALCULATED PROPERTIES

• Acid pKa: 2.849233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0641605
• LogD (pH = 7.4): -1.0660149
• Log P: -1.0636833
• Molar Refractivity: 38.6949 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.228

Product Information

• Purity: 95%