methyl 2-(3-chloropropanamido)acetate

• ChemBase ID: 271876
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: C(=O)(NCC(=O)OC)CCCl
• Canonical SMILES: COC(=O)CNC(=O)CCCl
• InChI: InChI=1S/C6H10ClNO3/c1-11-6(10)4-8-5(9)2-3-7/h2-4H2,1H3,(H,8,9)
• InChIKey: AITRNJOBTPJCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chloropropanamido)acetate
• IUPAC Traditional name: methyl 2-(3-chloropropanamido)acetate
• Synonyms: methyl 2-(3-chloropropanamido)acetate

Database IDs

• MDL Number: MFCD01213659
• PubChem SID: 164327786
• PubChem CID: 16787366

CALCULATED PROPERTIES

• Acid pKa: 10.846736
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4083801
• LogD (pH = 7.4): -0.40851587
• Log P: -0.40837836
• Molar Refractivity: 39.6689 cm^3
• Polarizability: 15.759878 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.196

Product Information

• Purity: 95%