3-methyl-2-[(propan-2-yl)amino]butanoic acid hydrochloride

• ChemBase ID: 259662
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(C(=O)O)(NC(C)C)C(C)C.Cl
• Canonical SMILES: CC(NC(C(=O)O)C(C)C)C.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-5(2)7(8(10)11)9-6(3)4;/h5-7,9H,1-4H3,(H,10,11);1H
• InChIKey: SGUYCHMVDACCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(propan-2-yl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 2-(isopropylamino)-3-methylbutanoic acid hydrochloride
• Synonyms: 3-methyl-2-(propan-2-ylamino)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11858115
• PubChem SID: 164315572
• PubChem CID: 42935497

CALCULATED PROPERTIES

• Acid pKa: 2.4501874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9569417
• LogD (pH = 7.4): -0.9567554
• Log P: -0.95668167
• Molar Refractivity: 43.4349 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.692

Product Information

• Purity: 95%