Basic information
- CAS
114897-85-7- Standard SMILES
O=C(O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O- InChIKey
QAGXMQKMEDEMJM-UHFFFAOYSA-N- Molecular formula
- C17H14N2O3
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 294.10044231
Names & identifiers
- Preferred name
- (4-Benzyl-1-oxophthalazin-2(1H)-yl)acetic acid
- IUPAC
- 2-(4-benzyl-1-oxophthalazin-2-yl)acetic acid
- English name
- (4-Benzyl-1-oxo-1H-phthalazin-2-yl)-acetic acid
- Molecular formula
- C17H14N2O3
- Molecular weight
- 294.3
Names & synonyms
114897-85-7(4-benzyl-1-oxophthalazin-2(1H)-yl)acetic acidDTXSID70349433RefChem:208571DTXCID103005032-(4-Benzyl-1-oxophthalazin-2(1H)-yl)acetic acid(4-Benzyl-1-oxo-1H-phthalazin-2-yl)acetic acid(4-Benzyl-1-oxo-1H-phthalazin-2-yl)-acetic acidMFCD004060722-(4-benzyl-1-oxophthalazin-2-yl)acetic acid2-(4-Benzyl-1-oxophthalazin-2(1H)-yl)aceticacid(4-Benzyl-1-oxo-2(1H)-phthalazinyl)acetic acid
Show more names
CHEMBRDG-BB 4400193(4-benzyl-1-oxophthalazin-2(1H)-yl)acetic acid(SALTDATA: FREE)
(4-Benzyl-1-oxo-1 H -phthalazin-2-yl)-acetic acid2(1H)-Phthalazineacetic acid, 1-oxo-4-(phenylmethyl)-SMR000011294Oprea1_239076Oprea1_434658MLS000070663CHEMBL1563878HMS2499K12
Database identifiers
- CAS
114897-85-7- PubChem CID
- 646907
- DTXSID
DTXSID70349433- ChEMBL
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 469
Physicochemical properties
- Boiling point
- 534.3 · 534.3±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 3.61 · 3.61±0.10(Predicted)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- 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)
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
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
Alchem Pharmtech,Inc.8485655694 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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