Basic information
- CAS
50332-09-7- Standard SMILES
CC(=O)n1cc(CC(=O)O)c2cc3c(cc21)OC(C)O3- InChIKey
JSYRJBIDYCPYHZ-UHFFFAOYSA-N- Molecular formula
- C14H13NO5
- Average molar mass
- 275.26 g/mol
- Monoisotopic mass
- 275.07937252
Names & identifiers
- Preferred name
- 5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-acetyl-2-methyl-
- IUPAC
- 2-(5-acetyl-2-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)acetic acid
- English name
- 5-Acetyl-2-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
- Molecular formula
- C14H13NO5
- Molecular weight
- 275.26
Names & synonyms
BRN 102121450332-09-75-Acetyl-2-methyl-5H-1,3-dioxolo(4,5-f)indole-7-acetic acid5H-1,3-DIOXOLO(4,5-f)INDOLE-7-ACETIC ACID, 5-ACETYL-2-METHYL-5-Acetyl-2-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acidRefChem:305245DTXSID80964611DB-263448(5-Acetyl-2-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-acetyl-6-methyl-
Database identifiers
- CAS
50332-09-7- PubChem CID
- 39619
- DTXSID
DTXSID80964611- Nikkaji
- J83.727J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 426
Physicochemical properties
- Boiling point
- 478.6 · 478.6±40.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 4.14 · 4.14±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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