1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
Basic information
- CAS
25252-47-5- Standard SMILES
Cn1nc(-c2ccccc2)c2cc(C(=O)O)sc21- InChIKey
BVZJRZIDTOEFJF-UHFFFAOYSA-N- Molecular formula
- C13H10N2O2S
- Average molar mass
- 258.3 g/mol
- Monoisotopic mass
- 258.04629874
Names & identifiers
- Preferred name
- 1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
- IUPAC
- 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylic acid
- English name
- 1-Methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
- Molecular formula
- C13H10N2O2S
- Molecular weight
- 258.3
Names & synonyms
25252-47-51-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acidDTXSID903773341-methyl-3-phenyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acidRefChem:231769DTXCID50328362857-691-41-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxylic acidMFCD01814512MLS000755230SCHEMBL348602CHEMBL1564232
Show more names
1H-Thieno[2,3-c]pyrazole-5-carboxylic acid, 1-methyl-3-phenyl-
HMS2632B18ABA25247SBB102031AKOS0050708666M-560SDA-07668SMR000338110CS-0232621
Database identifiers
- CAS
25252-47-5- PubChem CID
- 2764166
- DTXSID
DTXSID90377334- ChEMBL
CHEMBL1564232- EC Number
- 857-691-4
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 83.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Melting point
- 267 · 267-270°C
- Boiling point
- 502.9 · 502.9±45.0 °C(Predicted)
- Density
- 1.43 · 1.43±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.33 · 3.33±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- 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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335-H302
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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Compound notes
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