methyl 3-amino-5-(2-chlorophenyl)thiophene-2-carboxylate

• ChemBase ID: 261046
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: c1(sc(cc1N)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)c1ccccc1Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-4-2-3-5-8(7)13/h2-6H,14H2,1H3
• InChIKey: YIQJFQMRWXPBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(2-chlorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-(2-chlorophenyl)thiophene-2-carboxylate
• Synonyms: methyl 3-amino-5-(2-chlorophenyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD11207952
• PubChem SID: 164316956
• PubChem CID: 11994773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9586544
• LogD (pH = 7.4): 3.9586544
• Log P: 3.9586544
• Molar Refractivity: 69.3987 cm^3
• Polarizability: 27.377808 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.432

Product Information

• Purity: 95%