4-amino-4-methylpentanoic acid hydrochloride

• ChemBase ID: 264779
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CCC(N)(C)C)O.Cl
• Canonical SMILES: OC(=O)CCC(N)(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-6(2,7)4-3-5(8)9;/h3-4,7H2,1-2H3,(H,8,9);1H
• InChIKey: UCBQJUGXHQBZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705632
• PubChem SID: 164320689
• PubChem CID: 24191754

CALCULATED PROPERTIES

• Acid pKa: 4.699869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2395077
• LogD (pH = 7.4): -2.1880817
• Log P: -2.1881914
• Molar Refractivity: 34.5148 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -2.063

Product Information

• Purity: 95%