3-[4-(dimethylamino)phenyl]propanoic acid hydrochloride

• ChemBase ID: 19038
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(CCc1ccc(N(C)C)cc1)O.Cl
• Canonical SMILES: CN(c1ccc(cc1)CCC(=O)O)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14;/h3-4,6-7H,5,8H2,1-2H3,(H,13,14);1H
• InChIKey: WYNBFJDEOYTIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]propanoic acid hydrochloride
• Synonyms: 3-[4-(Dimethylamino)phenyl]propanoic acid hydrochloride; 3-(4-Dimethylamino-phenyl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD06797873
• PubChem SID: 160982345
• PubChem CID: 24721206

CALCULATED PROPERTIES

• Acid pKa: 4.6005006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3549173
• LogD (pH = 7.4): -0.31170404
• Log P: 1.539378
• Molar Refractivity: 56.3952 cm^3
• Polarizability: 21.182674 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H16ClNO2

DETAILS

Sigma Aldrich - CBR00814

Other Notes
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Legal Information
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