3-[(3,5-dimethylphenyl)amino]propanoic acid

• ChemBase ID: 231186
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CCNc1cc(cc(c1)C)C)O
• Canonical SMILES: OC(=O)CCNc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H15NO2/c1-8-5-9(2)7-10(6-8)12-4-3-11(13)14/h5-7,12H,3-4H2,1-2H3,(H,13,14)
• InChIKey: PGAGGEQLCSLYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethylphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(3,5-dimethylphenyl)amino]propanoic acid
• Synonyms: 3-(3,5-Dimethyl-phenylamino)-propionic acid

Database IDs

• CAS Number: 36053-83-5
• MDL Number: MFCD03988548
• PubChem SID: 164287096
• PubChem CID: 2434842

CALCULATED PROPERTIES

• Acid pKa: 3.9611948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.134366
• LogD (pH = 7.4): -0.14513323
• Log P: 1.1913122
• Molar Refractivity: 57.1182 cm^3
• Polarizability: 21.03269 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%