methyl 2-(2-chloroacetamido)-3-phenylpropanoate

• ChemBase ID: 72316
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: c1cccc(c1)CC(C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C12H14ClNO3/c1-17-12(16)10(14-11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
• InChIKey: WXAFKBZLGNLNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-3-phenylpropanoate
• Synonyms: Methyl N-(chloroacetyl)phenylalaninate; methyl 2-[(chloroacetyl)amino]-3-phenylpropanoate

Database IDs

• MDL Number: MFCD00548259
• PubChem SID: 162037354
• PubChem CID: 11196137

CALCULATED PROPERTIES

• Acid pKa: 10.029739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5796882
• LogD (pH = 7.4): 1.5787982
• Log P: 1.5796995
• Molar Refractivity: 64.0824 cm^3
• Polarizability: 25.223154 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Partition Coefficient: 1.737
• Hydrophobicity(logP): 1.772

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%; 98%