Basic information
- CAS
50332-07-5- Standard SMILES
Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1ccc(Br)o1)OCO3- InChIKey
AWEDWPMJMZOPJF-UHFFFAOYSA-N- Molecular formula
- C17H12BrNO6
- Average molar mass
- 406.2 g/mol
- Monoisotopic mass
- 404.9848
Names & identifiers
- Preferred name
- 5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-(5-bromo-2-furoyl)-6-methyl-
- IUPAC
- 2-[5-(5-bromofuran-2-carbonyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
- English name
- 5-(5-Bromo-2-furoyl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
- Molecular formula
- C17H12BrNO6
- Molecular weight
- 406.18
Names & synonyms
50332-07-55H-1,3-DIOXOLO(4,5-f)INDOLE-7-ACETIC ACID, 5-(5-BROMO-2-FUROYL)-6-METHYL-DTXSID801983535-(5-Bromo-2-furoyl)-6-methyl-5H-1,3-dioxolo(4,5-f)indole-7-acetic acid5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-((5-bromo-2-furanyl)carbonyl)-6-methyl-5-(5-Bromo-2-furoyl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acidRefChem:305236DTXCID10120844DB-263334[5-(5-Bromofuran-2-carbonyl)-6-methyl-2H,5H-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid5H-1,3-Dioxolo[4,5-f]indole-7-acetic acid, 5-[(5-bromo-2-furanyl)carbonyl]-6-methyl-
Database identifiers
- CAS
50332-07-5- PubChem CID
- 39617
- DTXSID
DTXSID80198353- Nikkaji
- J83.732F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 90.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 559
Physicochemical properties
- Boiling point
- 506.5 · 506.5±50.0 °C(Predicted)
- Density
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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