3-[(2-methylpropyl)amino]propanoic acid hydrochloride

• ChemBase ID: 260266
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CCNCC(C)C)O.Cl
• Canonical SMILES: CC(CNCCC(=O)O)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-6(2)5-8-4-3-7(9)10;/h6,8H,3-5H2,1-2H3,(H,9,10);1H
• InChIKey: YUPVFCIEBDCSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[(2-methylpropyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197154
• PubChem SID: 164316176
• PubChem CID: 45791532

CALCULATED PROPERTIES

• Acid pKa: 4.184842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7218823
• LogD (pH = 7.4): -1.7053427
• Log P: -1.7055415
• Molar Refractivity: 39.2216 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.382

Product Information

• Purity: 95%