1-amino-4-methylpentan-2-ol hydrochloride

• ChemBase ID: 277703
• Molecular Formular: C6H16ClNO
• Molecular Mass: 153.65034
• Monoisotopic Mass: 153.09204182
• SMILES: Cl.NCC(CC(C)C)O
• Canonical SMILES: NCC(CC(C)C)O.Cl
• InChI: InChI=1S/C6H15NO.ClH/c1-5(2)3-6(8)4-7;/h5-6,8H,3-4,7H2,1-2H3;1H
• InChIKey: SZBZLSXZOOFIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-methylpentan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-4-methylpentan-2-ol hydrochloride
• Synonyms: 1-amino-4-methylpentan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD19982407
• PubChem SID: 164333613
• PubChem CID: 54594721

CALCULATED PROPERTIES

• Acid pKa: 14.897521
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6415892
• LogD (pH = 7.4): -1.7802893
• 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

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.471

Product Information

• Purity: 95%