2-amino-4-methylhexanoic acid hydrochloride

• ChemBase ID: 236479
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(C(CC(CC)C)N)O.Cl
• Canonical SMILES: CCC(CC(C(=O)O)N)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-5(2)4-6(8)7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H
• InChIKey: SPQQAYQGFFZOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylhexanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4-methylhexanoic acid hydrochloride
• Synonyms: 2-amino-4-methylhexanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22196597
• PubChem SID: 164292389
• PubChem CID: 12612088

CALCULATED PROPERTIES

• Acid pKa: 2.8457754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.141884
• LogD (pH = 7.4): -1.1441693
• Log P: -1.1414229
• Molar Refractivity: 38.7719 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

• Hydrophobicity(logP): -1.138

Product Information

• Purity: 95%