4-amino-4-methylpentanoic acid

• ChemBase ID: 60211
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(=O)(CCC(N)(C)C)O
• Canonical SMILES: OC(=O)CCC(N)(C)C
• InChI: InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h3-4,7H2,1-2H3,(H,8,9)
• InChIKey: FZNOWMWZNCOYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3235-46-9
• MDL Number: MFCD09036517
• PubChem SID: 162025952
• PubChem CID: 228069

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

• Hydrophobicity(logP): -2.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%