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

• ChemBase ID: 27090
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: c1(c(NC(=O)CCl)ccs1)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1ccsc1C(=O)OC
• InChI: InChI=1S/C8H8ClNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: UQIQUQQCIXVKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloroacetamido)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-chloroacetamido)thiophene-2-carboxylate
• Synonyms: Methyl 3-[(chloroacetyl)amino]thiophene-2-carboxylate; methyl 3-[(2-chloroacetyl)amino]thiophene-2-carboxylate

Database IDs

• CAS Number: 146381-88-6
• MDL Number: MFCD00120696
• PubChem SID: 160990397
• PubChem CID: 736568

CALCULATED PROPERTIES

• Acid pKa: 11.37085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3146577
• LogD (pH = 7.4): 2.3146143
• Log P: 2.3146584
• Molar Refractivity: 54.5894 cm^3
• Polarizability: 20.336613 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.946

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%