5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
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Basic information
- CAS
299936-54-2- Standard SMILES
O=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1- InChIKey
ORKDEZMAVOKLOJ-UHFFFAOYSA-N- Molecular formula
- C12H10N2O4
- Average molar mass
- 246.22 g/mol
- Monoisotopic mass
- 246.0640568
Names & identifiers
- Preferred name
- 5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
- IUPAC
- 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
- English name
- 5-(2,3-DIHYDRO-BENZO[1,4]DIOXIN-6-YL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
- Molecular formula
- C12H10N2O4
- Molecular weight
- 246.22
Names & synonyms
299936-54-25-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrazole-5-carboxylic acidMFCD02224144MLS-0111574.0001MLS000716482cid_847161SCHEMBL1415732SCHEMBL3448087CHEMBL1370263BDBM45782
Show more names
1H-Pyrazole-3-carboxylic acid, 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-
DTXSID50357197ORKDEZMAVOKLOJ-UHFFFAOYSA-NHMS2658H13ZLA936543-(2,3-dihydro-1,4-benzodioxin-6-yl)-1{H}-pyrazole-5-carboxylic acidAKOS000646964AKOS002685280AT42579
Database identifiers
- CAS
299936-54-2- PubChem CID
- 847161
- DTXSID
DTXSID50357197- ChEMBL
CHEMBL1370263- Nikkaji
- J2.543.886H
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 84.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 325
Experimental & physicochemical properties
Solubility32.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 565.9 · 565.9±50.0 °C(Predicted)
- Density
- 1.468 · 1.468±0.06 g/cm3(Predicted)
- pka
- 3.9 · 3.90±0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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