methyl 3-amino-5-(3,5-dichlorophenyl)thiophene-2-carboxylate

• ChemBase ID: 263827
• Molecular Formular: C12H9Cl2NO2S
• Molecular Mass: 302.17636
• Monoisotopic Mass: 300.97310489
• SMILES: c1(sc(cc1N)c1cc(cc(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H9Cl2NO2S/c1-17-12(16)11-9(15)5-10(18-11)6-2-7(13)4-8(14)3-6/h2-5H,15H2,1H3
• InChIKey: VGQDEFVTYMTIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11104878
• PubChem SID: 164319737
• PubChem CID: 43155504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.562699
• LogD (pH = 7.4): 4.562699
• Log P: 4.562699
• Molar Refractivity: 74.2035 cm^3
• Polarizability: 29.276245 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.397

Product Information

• Purity: 95%