methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

• ChemBase ID: 81596
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
• InChIKey: MELGGDOYSMRBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 91076-93-6
• MDL Number: MFCD00052591
• PubChem SID: 162068715
• PubChem CID: 2777492

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: 27.364607 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%