3-[3-(methylamino)phenyl]propanoic acid hydrochloride

• ChemBase ID: 247265
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(CCc1cc(NC)ccc1)O.Cl
• Canonical SMILES: CNc1cccc(c1)CCC(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-11-9-4-2-3-8(7-9)5-6-10(12)13;/h2-4,7,11H,5-6H2,1H3,(H,12,13);1H
• InChIKey: OYIAGORQNCLVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methylamino)phenyl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[3-(methylamino)phenyl]propanoic acid hydrochloride
• Synonyms: 3-[3-(methylamino)phenyl]propanoic acid hydrochloride

Database IDs

• PubChem SID: 164303175
• PubChem CID: 71758179

CALCULATED PROPERTIES

• Acid pKa: 3.7805054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5144085
• LogD (pH = 7.4): -0.9592581
• Log P: 0.6402437
• Molar Refractivity: 52.1604 cm^3
• Polarizability: 19.343765 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%