methyl 5-amino-1-benzothiophene-2-carboxylate

• ChemBase ID: 101733
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(sc2c(c1)cc(N)cc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)ccc(c2)N
• InChI: InChI=1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3
• InChIKey: SIMBULBEQVHFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-amino-1-benzothiophene-2-carboxylate
• Synonyms: methyl 5-amino-1-benzothiophene-2-carboxylate; Methyl 5-aminobenzo[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 20699-85-8
• MDL Number: MFCD04123924
• PubChem SID: 162087986
• PubChem CID: 2824064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1514726
• LogD (pH = 7.4): 2.1562004
• Log P: 2.156261
• Molar Refractivity: 55.9079 cm^3
• Polarizability: 22.070457 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%