3-Phenylcinnoline-4-carboxylic acid
Basic information
- CAS
10604-21-4- Standard SMILES
O=C(O)c1c(-c2ccccc2)nnc2ccccc12- InChIKey
UGJHDXUWDLKCDG-UHFFFAOYSA-N- Molecular formula
- C15H10N2O2
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.07422757
Names & identifiers
- Preferred name
- 3-Phenylcinnoline-4-carboxylic acid
- IUPAC
- 3-phenylcinnoline-4-carboxylic acid
- English name
- 3-Phenylcinnoline-4-carboxylic acid
- Molecular formula
- C15H10N2O2
- Molecular weight
- 250.25
Names & synonyms
3-phenylcinnoline-4-carboxylic acid10604-21-4DTXSID50420774RefChem:281793DTXCID40371620MFCD002197954-Cinnolinecarboxylicacid, 3-phenyl-Maybridge1_0048723-phenyl-cinnoline-4-carboxylic acid3-PHENYLCINNOLINE-4-CARBOXYLICACIDOprea1_031220MLS001182083
Show more names
BUTTPARK 30\08-374-Carboxy-3-phenylcinnoline3-Phenyl-4-cinnolinecarboxylic acid4-Carboxy-3-phenylcinnoline, 4-Carboxy-3-phenyl-1,2-benzodiazine, (4-Carboxycinnolin-3-yl)benzene
SCHEMBL2410295CHEMBL1478648HMS555F10HMS2871H19KUC107409NCCG-48989SBB100742AKOS004913066
Database identifiers
- CAS
10604-21-4- PubChem CID
- 5709072
- DTXSID
DTXSID50420774- ChEMBL
CHEMBL1478648- EC Number
- 673-137-2
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 328
Experimental & physicochemical properties
Solubility11.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 216 °C · 216 °C
- Boiling point
- 459.6 · 459.6±37.0 °C(Predicted)
- Density
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- pka
- 2.56 · 2.56±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2933998090 · 2933998090
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Suppliers
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Related reactions
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Compound notes
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