methyl 3-amino-1-benzothiophene-2-carboxylate

• ChemBase ID: 89148
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: s1c2c(cccc2)c(c1C(=O)OC)N
• Canonical SMILES: COC(=O)c1sc2c(c1N)cccc2
• InChI: InChI=1S/C10H9NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,11H2,1H3
• InChIKey: VLHHEYMZLXKSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-1-benzothiophene-2-carboxylate
• Synonyms: 3-Amino-2-(methoxycarbonyl)-1-benzothiophene; Methyl 3-aminobenzo[b]thiophene-2-carboxylate; methyl 3-amino-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 35212-85-2
• MDL Number: MFCD00206744
• PubChem SID: 162076032
• PubChem CID: 874720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.806261
• LogD (pH = 7.4): 2.806261
• Log P: 2.806261
• Molar Refractivity: 55.9079 cm^3
• Polarizability: 22.0559 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.247

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%