(2S,3S)-2-amino-3-methylpentan-1-ol hydrochloride

• ChemBase ID: 132024
• Molecular Formular: C6H16ClNO
• Molecular Mass: 153.65034
• Monoisotopic Mass: 153.09204182
• SMILES: CC[C@H](C)[C@@H](CO)N.Cl
• Canonical SMILES: CC[C@@H]([C@@H](CO)N)C.Cl
• InChI: InChI=1S/C6H15NO.ClH/c1-3-5(2)6(7)4-8;/h5-6,8H,3-4,7H2,1-2H3;1H/t5-,6+;/m0./s1
• InChIKey: RAEHCGJWYOKYTE-RIHPBJNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-amino-3-methylpentan-1-ol hydrochloride
• IUPAC Traditional name: (2S,3S)-2-amino-3-methylpentan-1-ol hydrochloride
• Synonyms: L-Isoleucinol hydrochloride; L-异亮氨醇 盐酸盐

Database IDs

• CAS Number: 4379-13-9
• MDL Number: MFCD00038956
• PubChem SID: 162226301
• PubChem CID: 56777010

CALCULATED PROPERTIES

• Acid pKa: 15.119383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.581455
• LogD (pH = 7.4): -1.9505256
• Log P: 0.43307802
• Molar Refractivity: 34.2265 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3