Benzoic acid, p-(3-(2-(diethylamino)ethoxy)-1H-indazol-1-yl)-, butyl ester
Basic information
- CAS
20954-13-6- Standard SMILES
CCCCOC(=O)c1ccc(-n2nc(OCCN(CC)CC)c3ccccc32)cc1- InChIKey
GEGOSYSUUBBOQB-UHFFFAOYSA-N- Molecular formula
- C24H31N3O3
- Average molar mass
- 409.5 g/mol
- Monoisotopic mass
- 409.23654186
Names & identifiers
- Preferred name
- Benzoic acid, p-(3-(2-(diethylamino)ethoxy)-1H-indazol-1-yl)-, butyl ester
- IUPAC
- butyl 4-[3-[2-(diethylamino)ethoxy]indazol-1-yl]benzoate
- English name
- p-[3-[2-(Diethylamino)ethoxy]-1H-indazol-1-yl]benzoic acid butyl ester
- Molecular formula
- C24H31N3O3
- Molecular weight
- 409.52
Names & synonyms
20954-13-6ITF 634BRN 0852314BENZOIC ACID, p-(3-(2-(DIETHYLAMINO)ETHOXY)-1H-INDAZOL-1-YL)-, BUTYL ESTERDTXSID30175134p-(3-(2-(Diethylamino)ethoxy)-1H-indazol-1-yl)benzoic acid butyl esterp-[3-[2-(Diethylamino)ethoxy]-1H-indazol-1-yl]benzoic acid butyl esterRefChem:327824DTXCID4097625butyl 4-{3-[2-(diethylamino)ethoxy]-1H-indazol-1-yl}benzoateITF-634Benzoic acid, 4-[3-[2-(diethylamino)ethoxy]-1H-indazol-1-yl]-, butyl ester
Database identifiers
- CAS
20954-13-6- PubChem CID
- 30392
- DTXSID
DTXSID30175134- Nikkaji
- J83.335E
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 56.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 506
Physicochemical properties
- Boiling point
- 498.9 · 498.9±45.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 9.34 · 9.34±0.25(Predicted)
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Compound notes
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