5-amino-4-methylpentanoic acid hydrochloride

• ChemBase ID: 244261
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CCC(CN)C)O.Cl
• Canonical SMILES: CC(CN)CCC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-5(4-7)2-3-6(8)9;/h5H,2-4,7H2,1H3,(H,8,9);1H
• InChIKey: FQRCLOMRTAUBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: 5-amino-4-methylpentanoic acid hydrochloride
• Synonyms: 5-amino-4-methylpentanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22628487
• PubChem SID: 164300171
• PubChem CID: 71757461

CALCULATED PROPERTIES

• Acid pKa: 4.7250967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1298258
• LogD (pH = 7.4): -2.0759654
• Log P: -2.076747
• Molar Refractivity: 34.5304 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -2.365

Product Information

• Purity: 95%