4-Oxobenzofuro[3,2-d]pyrimidine-3(4H)-acetic acid
Basic information
- CAS
257613-44-8- Standard SMILES
O=C(O)Cn1cnc2c(oc3ccccc32)c1=O- InChIKey
CCLZWLMZZHIGPX-UHFFFAOYSA-N- Molecular formula
- C12H8N2O4
- Average molar mass
- 244.2 g/mol
- Monoisotopic mass
- 244.04840674
Names & identifiers
- Preferred name
- 4-Oxobenzofuro[3,2-d]pyrimidine-3(4H)-acetic acid
- IUPAC
- 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid
Names & synonyms
257613-44-84-Oxobenzofuro[3,2-d]pyrimidine-3(4H)-acetic acid4-Oxobenzofuro(3,2-d)pyrimidine-3(4H)-acetic acidRefChem:295269(4-oxo[1]benzofuro[3,2-d]pyrimidin-3(4H)-yl)acetic acid2-{6-oxo-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acidCHEMBL17086222-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acidMLS000773791SCHEMBL1520207DTXSID701231726HMS2756C16
Show more names
HKA61344BDBM50455902SBB078221AKOS000118231EBC-612271SMR000364673CS-0233557EN300-13447
Database identifiers
- CAS
257613-44-8- PubChem CID
- 4962437
- DTXSID
DTXSID701231726- ChEMBL
CHEMBL1708622- EC Number
- 869-719-2
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 409
Experimental & physicochemical properties
Solubility>36.6 [ug/mL] (The mean of the results at pH 7.4)
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%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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