Basic information
- CAS
52208-61-4- Standard SMILES
O=C([O-])CN1C(=O)Cc2ccccc2C1=O- InChIKey
PNBCSFDZKNXAAK-UHFFFAOYSA-M- Molecular formula
- C11H8NO4-
- Average molar mass
- 218.18 g/mol
- Monoisotopic mass
- 218.04533274
Names & identifiers
- Preferred name
- (1,3-Dioxo-3,4-dihydroisoquinolin-2(1H)-yl)acetate
- IUPAC
- 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
- English name
- (1,3-Dioxo-3,4-dihydroisoquinolin-2(1H)-yl)acetic acid
- Molecular formula
- C11H9NO4
- Molecular weight
- 219.19
Names & synonyms
DTXSID50966586(1,3-Dioxo-3,4-dihydroisoquinolin-2(1H)-yl)acetate2(1H)-Isoquinolineacetic acid, 3,4-dihydro-1,3-dioxo-2-(1,3-DIOXO-3,4-DIHYDROISOQUINOLIN-2(1H)-YL)ACETIC ACID2-(1,3-Dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid
Database identifiers
- CAS
52208-61-4- PubChem CID
- 6987352
- DTXSID
DTXSID50966586
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 77.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- -1
- Complexity
- 333
Physicochemical properties
- Melting point
- 180 ° · >180° (dec.)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White to Pale Yellow
- Stability
- Hygroscopic
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501
Chemistry & industry
Suppliers4 total
台州南峰药物研究所[email protected] 13127117265 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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