2-[(propan-2-yl)amino]propanoic acid hydrochloride

• ChemBase ID: 259635
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(C(NC(C)C)C)O.Cl
• Canonical SMILES: CC(C(=O)O)NC(C)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)7-5(3)6(8)9;/h4-5,7H,1-3H3,(H,8,9);1H
• InChIKey: DGWIWHNXEDBUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 2-(isopropylamino)propanoic acid hydrochloride
• Synonyms: 2-(propan-2-ylamino)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11858113
• PubChem SID: 164315545
• PubChem CID: 42935500

CALCULATED PROPERTIES

• Acid pKa: 2.338087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8443023
• LogD (pH = 7.4): -1.8443048
• Log P: -1.8441393
• Molar Refractivity: 34.4393 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -1.53

Product Information

• Purity: 95%