methyl 2-(2-chloropropanamido)acetate

• ChemBase ID: 253831
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: C(=O)(NCC(=O)OC)C(Cl)C
• Canonical SMILES: COC(=O)CNC(=O)C(Cl)C
• InChI: InChI=1S/C6H10ClNO3/c1-4(7)6(10)8-3-5(9)11-2/h4H,3H2,1-2H3,(H,8,10)
• InChIKey: QPEUVMOYQJAZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloropropanamido)acetate
• IUPAC Traditional name: methyl 2-(2-chloropropanamido)acetate
• Synonyms: methyl 2-(2-chloropropanamido)acetate

Database IDs

• MDL Number: MFCD09934883
• PubChem SID: 164309741
• PubChem CID: 24696243

CALCULATED PROPERTIES

• Acid pKa: 9.886008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07664266
• LogD (pH = 7.4): -0.07788115
• Log P: -0.076626845
• Molar Refractivity: 39.4634 cm^3
• Polarizability: 15.763169 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%