3-{[(3-methylphenyl)methyl]amino}propanoic acid hydrochloride

• ChemBase ID: 257893
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(CCNCc1cc(ccc1)C)O.Cl
• Canonical SMILES: OC(=O)CCNCc1cccc(c1)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-9-3-2-4-10(7-9)8-12-6-5-11(13)14;/h2-4,7,12H,5-6,8H2,1H3,(H,13,14);1H
• InChIKey: SMNYUVMGRSWIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylphenyl)methyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(3-methylphenyl)methyl]amino}propanoic acid hydrochloride
• Synonyms: 3-[(3-methylbenzyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11505561
• PubChem SID: 164313803
• PubChem CID: 42935509

CALCULATED PROPERTIES

• Acid pKa: 3.9603772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7209421
• LogD (pH = 7.4): -0.712605
• Log P: -0.7117232
• Molar Refractivity: 55.1312 cm^3
• Polarizability: 21.490114 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -0.431

Product Information

• Purity: 95%