ethyl 6-bromoisoquinoline-3-carboxylate

• ChemBase ID: 293333
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: O=C(c1cc2c(cn1)ccc(Br)c2)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Br)ccc2cn1
• InChI: InChI=1S/C12H10BrNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-7H,2H2,1H3
• InChIKey: IKTCJOSCOWAUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromoisoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromoisoquinoline-3-carboxylate
• Synonyms: Ethyl 6-bromoisoquinoline-3-carboxylate

Database IDs

• CAS Number: 882679-56-3
• PubChem SID: 180678864
• PubChem CID: 19370990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0598075
• LogD (pH = 7.4): 3.0599363
• Log P: 3.059938
• Molar Refractivity: 64.376 cm^3
• Polarizability: 25.932627 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%