3-(dimethylamino)propanoic acid hydrochloride

• ChemBase ID: 239579
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(CCN(C)C)O.Cl
• Canonical SMILES: CN(CCC(=O)O)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-6(2)4-3-5(7)8;/h3-4H2,1-2H3,(H,7,8);1H
• InChIKey: JTNKXYWGZCNBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)propanoic acid hydrochloride
• Synonyms: 3-(dimethylamino)propanoic acid hydrochloride

Database IDs

• CAS Number: 14788-12-6
• MDL Number: MFCD02093464
• PubChem SID: 164295489
• PubChem CID: 11586327

CALCULATED PROPERTIES

• Acid pKa: 3.9353828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8316588
• LogD (pH = 7.4): -2.8254924
• Log P: -2.823611
• Molar Refractivity: 30.7721 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.246

Product Information

• Purity: 95%; 95+%; 97%