methyl 3-amino-5-bromothiophene-2-carboxylate

• ChemBase ID: 65736
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: O=C(c1c(N)cc(s1)Br)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)Br
• InChI: InChI=1S/C6H6BrNO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3
• InChIKey: RZYLOBBUEWSONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-bromothiophene-2-carboxylate
• Synonyms: Methyl 3-amino-5-bromothiophene-2-carboxylate

Database IDs

• CAS Number: 107818-55-3
• MDL Number: MFCD12031265
• PubChem SID: 162031475
• PubChem CID: 20158931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6454268
• LogD (pH = 7.4): 2.6454268
• Log P: 2.6454268
• Molar Refractivity: 46.4563 cm^3
• Polarizability: 17.697626 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%