6-bromo-8-methoxy-2H-chromene-3-carboxylic acid

• ChemBase ID: 279789
• Molecular Formular: C11H9BrO4
• Molecular Mass: 285.09076
• Monoisotopic Mass: 283.96842077
• SMILES: C1(=Cc2c(OC1)c(cc(c2)Br)OC)C(=O)O
• Canonical SMILES: COc1cc(Br)cc2c1OCC(=C2)C(=O)O
• InChI: InChI=1S/C11H9BrO4/c1-15-9-4-8(12)3-6-2-7(11(13)14)5-16-10(6)9/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: GTZCNRUHQQHSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methoxy-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-8-methoxy-2H-chromene-3-carboxylic acid
• Synonyms: 6-bromo-8-methoxy-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 885271-13-6
• MDL Number: MFCD04114594
• PubChem SID: 164335699
• PubChem CID: 16228337

CALCULATED PROPERTIES

• Acid pKa: 2.7612352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4515281
• LogD (pH = 7.4): -1.2741066
• Log P: 2.2228527
• Molar Refractivity: 61.4796 cm^3
• Polarizability: 23.47238 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.997

Product Information

• Purity: 95%; 98%