methyl 3-{[(2-chlorophenyl)methyl]amino}propanoate

• ChemBase ID: 24283
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(CCNCc1c(Cl)cccc1)OC
• Canonical SMILES: COC(=O)CCNCc1ccccc1Cl
• InChI: InChI=1S/C11H14ClNO2/c1-15-11(14)6-7-13-8-9-4-2-3-5-10(9)12/h2-5,13H,6-8H2,1H3
• InChIKey: AFYMYRCGBNJAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(2-chlorophenyl)methyl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[(2-chlorophenyl)methyl]amino}propanoate
• Synonyms: Methyl 3-[(2-chlorobenzyl)amino]propanoate

Database IDs

• MDL Number: MFCD10687253
• PubChem SID: 160987590
• PubChem CID: 28306979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7007858
• LogD (pH = 7.4): 1.0094216
• Log P: 1.9965295
• Molar Refractivity: 59.6639 cm^3
• Polarizability: 23.699617 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false