(1-Oxo-2(1H)-phthalazinyl)acetic acid
Basic information
- CAS
90689-39-7- Standard SMILES
O=C(O)Cn1ncc2ccccc2c1=O- InChIKey
GXRUGARSVAZFHT-UHFFFAOYSA-N- Molecular formula
- C10H8N2O3
- Average molar mass
- 204.18 g/mol
- Monoisotopic mass
- 204.05349212
Names & identifiers
- Preferred name
- (1-Oxo-2(1H)-phthalazinyl)acetic acid
- IUPAC
- 2-(1-oxophthalazin-2-yl)acetic acid
- English name
- (1-Oxo-1 H-phthalazin-2-yl)-acetic acid
- Molecular formula
- C10H8N2O3
- Molecular weight
- 204.18
Names & synonyms
(1-oxo-2(1h)-phthalazinyl)acetic acidRefChem:392439645-053-690689-39-7(1-oxophthalazin-2(1H)-yl)acetic acid2-(1-oxophthalazin-2(1H)-yl)acetic acid(1-Oxo-1H-phthalazin-2-yl)-acetic acid2-(1-oxophthalazin-2-yl)acetic acidMFCD040355142-(1-oxo-1,2-dihydrophthalazin-2-yl)acetic acid2(1H)-phthalazineacetic acid, 1-oxo-2-[1-Oxophthalazin-2(1H)-yl]acetic Acid
Show more names
ALINDA 103329TIMTEC-BB SBB011076SALOR-INT L447501-1EA2-(1-oxo-2-phthalazinyl)acetic acid2-(1-ketophthalazin-2-yl)acetic acid2-(1-oxophthalazin-2-yl)ethanoic acid
2-(1-oxo-2-hydrophthalazin-2-yl)acetic acid(1-oxophthalazin-2-yl)acetic acid(1-Oxo-1 H -phthalazin-2-yl)-acetic acidMLS0007158671-phthalazone-2-ylacetic acidCHEMBL1895905SCHEMBL13799918DTXSID60359642
Database identifiers
- CAS
90689-39-7- PubChem CID
- 977525
- DTXSID
DTXSID60359642- ChEMBL
CHEMBL1895905- EC Number
- 645-053-6
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 314
Experimental & physicochemical properties
Solubility27.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 227 · 227-228 °C(Solv: methanol (67-56-1))
- Boiling point
- 444.6 · 444.6±47.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 3.61 · 3.61±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- 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.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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