Basic information
- CAS
6306-14-5- Standard SMILES
Cc1ccc(C)c2c(CC(=O)O)c[nH]c12- InChIKey
JEDHWHYXMXJLON-UHFFFAOYSA-N- Molecular formula
- C12H13NO2
- Average molar mass
- 203.24 g/mol
- Monoisotopic mass
- 203.09462866
Names & identifiers
- Preferred name
- 4,7-Dimethyl-indole-3-acetic acid
- IUPAC
- 2-(4,7-dimethyl-1H-indol-3-yl)acetic acid
- English name
- Indole-3-acetic acid, 4,7-dimethyl- (7CI,8CI)
- Molecular formula
- C12H13NO2
- Molecular weight
- 203.24
Names & synonyms
3-INDOLEACETIC ACID, 4,7-DIMETHYL-6306-14-5SN5SRR7WMJ4,7-Dimethyl-indole-3-acetic acidNSC-22865DTXSID00212383RefChem:1069552DTXCID001348744,7-Dimethyl-3-indoleacetic acidNSC 22865BRN 0396235NSC22865
Show more names
4,7-Dimethyl-1H-indole-3-acetic acid(4,7-dimethyl-indol-3-yl)-acetic acidIndole-3-acetic acid, 4,7-dimethyl- (7CI,8CI)
UNII-SN5SRR7WMJIndole-3-acetic acid,7-dimethyl-(4,7-DIMETHYL-1H-INDOL-3-YL)ACETIC ACID1H-INDOLE-3-ACETIC ACID, 4,7-DIMETHYL-
Database identifiers
- CAS
6306-14-5- PubChem CID
- 22751
- DTXSID
DTXSID00212383- UNII
- SN5SRR7WMJ
- Nikkaji
- J36.992F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 157 · 157-158.5 °C (decomp)
- Boiling point
- 419.4 · 419.4±40.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 4.57 · 4.57±0.30(Predicted)
- FDA UNII
- 5 SRR7WMJ · SN5SRR7WMJ
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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