methyl 3-amino-6-bromo-1-benzothiophene-2-carboxylate

• ChemBase ID: 44495
• Molecular Formular: C10H8BrNO2S
• Molecular Mass: 286.14502
• Monoisotopic Mass: 284.9459115
• SMILES: c1(sc2c(c1N)ccc(c2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1N)ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO2S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4H,12H2,1H3
• InChIKey: PZARJZCGTKHODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-bromo-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-bromo-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3-amino-6-bromo-1-benzothiophene-2-carboxylate; Methyl 3-amino-6-bromo-1-benzothiophene-2-carboxylate,3-Amino-6-bromo-2-(methoxycarbonyl)benzo[b]thiophene; Methyl 3-amino-6-bromobenzo[b]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD09865017
• PubChem SID: 162049258
• PubChem CID: 42544307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5750136
• LogD (pH = 7.4): 3.5750136
• Log P: 3.5750136
• Molar Refractivity: 63.5307 cm^3
• Polarizability: 24.88582 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%