methyl 3-chloro-2-acetamidopropanoate

• ChemBase ID: 159200
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: ClCC(NC(=O)C)C(=O)OC
• Canonical SMILES: ClCC(C(=O)OC)NC(=O)C
• InChI: InChI=1S/C6H10ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h5H,3H2,1-2H3,(H,8,9)
• InChIKey: IGKDMFMKAAPDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2-acetamidopropanoate
• IUPAC Traditional name: methyl 3-chloro-2-acetamidopropanoate
• Synonyms: Methyl 2-acetylamino-3-chloropropionate; methyl 3-chloro-2-acetamidopropanoate; (+/-)-Methyl 2-(Acetylamino)-3-chloropropionate; NSC 146378; D,L-N-Acetyl-β-chloroalanine Methyl Ester

Database IDs

• CAS Number: 87333-22-0; 18635-38-6
• MDL Number: MFCD04039377
• PubChem SID: 162253335
• PubChem CID: 287006

CALCULATED PROPERTIES

• Acid pKa: 10.952077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30629015
• LogD (pH = 7.4): -0.30639666
• Log P: -0.30628878
• Molar Refractivity: 39.3049 cm^3
• Polarizability: 15.760332 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 74 - 76°C; 74-76°C
• Hydrophobicity(logP): -0.416

Product Information

• Purity: 95%; 95+%