3-[methyl(propyl)amino]propanoic acid hydrochloride

• ChemBase ID: 270676
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)(CCN(CCC)C)O.Cl
• Canonical SMILES: CCCN(CCC(=O)O)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-3-5-8(2)6-4-7(9)10;/h3-6H2,1-2H3,(H,9,10);1H
• InChIKey: WLIFTHKRBQABSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480452
• PubChem SID: 164326586
• PubChem CID: 50988219

CALCULATED PROPERTIES

• Acid pKa: 4.076235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9582069
• LogD (pH = 7.4): -1.9460533
• Log P: -1.9457119
• Molar Refractivity: 40.0447 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -1.188

Product Information

• Purity: 95%