(2S)-2-amino-4-methylpentan-1-ol

• ChemBase ID: 796682
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: CC(C)C[C@H](N)CO
• Canonical SMILES: OC[C@H](CC(C)C)N
• InChI: InChI=1S/C6H15NO/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1
• InChIKey: VPSSPAXIFBTOHY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methylpentan-1-ol
• IUPAC Traditional name: (2S)-2-amino-4-methylpentan-1-ol
• Synonyms: (S)-(+)-Leucinol

Database IDs

• CAS Number: 7533-40-6

CALCULATED PROPERTIES

• Acid pKa: 15.12735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6564274
• LogD (pH = 7.4): -1.9765102
• Log P: 0.3551243
• Molar Refractivity: 34.3035 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%