2-(aminomethyl)-4-methylpentanoic acid

• ChemBase ID: 810148
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(C(CC(C)C)CN)O
• Canonical SMILES: NCC(C(=O)O)CC(C)C
• InChI: InChI=1S/C7H15NO2/c1-5(2)3-6(4-8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
• InChIKey: IAXQYBCPMFDMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(aminomethyl)-4-methylpentanoic acid
• Synonyms: 2-(AMINOMETHYL)-4-METHYLPENTANOIC ACID

Database IDs

• CAS Number: 100869-07-6

CALCULATED PROPERTIES

• Acid pKa: 4.4011188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4811647
• LogD (pH = 7.4): -1.4545647
• Log P: -1.4548103
• Molar Refractivity: 39.0279 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%