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

• ChemBase ID: 264072
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: c1(sc(cc1N)c1cc(Br)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)c1cccc(c1)Br
• InChI: InChI=1S/C12H10BrNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-3-2-4-8(13)5-7/h2-6H,14H2,1H3
• InChIKey: YTJTVXOJLZLQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207960
• PubChem SID: 164319982
• PubChem CID: 43155510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.123362
• LogD (pH = 7.4): 4.123362
• Log P: 4.123362
• Molar Refractivity: 72.2167 cm^3
• Polarizability: 28.266539 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 4.832

Product Information

• Purity: 95%