3-{[(2-methylphenyl)methyl]amino}propanoic acid

• ChemBase ID: 279746
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CCNCc1c(C)cccc1)O
• Canonical SMILES: OC(=O)CCNCc1ccccc1C
• InChI: InChI=1S/C11H15NO2/c1-9-4-2-3-5-10(9)8-12-7-6-11(13)14/h2-5,12H,6-8H2,1H3,(H,13,14)
• InChIKey: YOKKQGRAACVXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methylphenyl)methyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(2-methylphenyl)methyl]amino}propanoic acid
• Synonyms: 3-[(2-methylbenzyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08444849
• PubChem SID: 164335656
• PubChem CID: 16228286

CALCULATED PROPERTIES

• Molar Refractivity: 55.1312 cm^3
• Polarizability: 21.490337 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.9674306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.72116333
• LogD (pH = 7.4): -0.7125221
• Log P: -0.71172976

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.481

Product Information

• Purity: 95%