methyl 2-(2-chloroacetamido)thiophene-3-carboxylate

• ChemBase ID: 26966
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: c1(c(C(=O)OC)ccs1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sccc1C(=O)OC
• InChI: InChI=1S/C8H8ClNO3S/c1-13-8(12)5-2-3-14-7(5)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: PTLPUZFVMNXYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)thiophene-3-carboxylate
• Synonyms: Methyl 2-[(chloroacetyl)amino]thiophene-3-carboxylate; 2-[(Chloroacetyl)amino]-3-(methoxycarbonyl)thiophene; 2-Chloro-N-[3-(methoxycarbonyl)thien-2-yl]acetamide

Database IDs

• MDL Number: MFCD00661989
• PubChem SID: 160990273
• PubChem CID: 736616

CALCULATED PROPERTIES

• Acid pKa: 9.936712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3481998
• LogD (pH = 7.4): 2.3470175
• Log P: 2.3482149
• Molar Refractivity: 53.9652 cm^3
• Polarizability: 20.34084 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.89

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%