Basic information
- CAS
22177-46-4- Standard SMILES
NN1C(=O)Cc2ccccc2C1=O- InChIKey
LBNIVJQTSUZBGG-UHFFFAOYSA-N- Molecular formula
- C9H8N2O2
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.0585775
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-Amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione
- IUPAC
- 2-amino-4H-isoquinoline-1,3-dione
- English name
- 2-amino-1,2,3,4-tetrahydroisoquinoline-1,3-dione
- Molecular formula
- C9H8N2O2
- Molecular weight
- 176.17
Names & synonyms
22177-46-42-Aminoisoquinoline-1,3(2H,4H)-dione2-Amino-1,2,3,4-tetrahydroisoquinoline-1,3-dioneATHQD1IYV36MFF11,3(2H,4H)-Isoquinolinedione, 2-amino-NSC-1103332-amino-1,3(2H,4H)-isoquinolinedioneDTXSID80176712RefChem:85028DTXCID8099203881-026-7
Show more names
2-Amino-4H-isoquinoline-1,3-dione1,3(2H,4H)-Isoquinolinedione,2-amino-CHEMBL277286NSC 110333UNII-1IYV36MFF1Oprea1_224479SCHEMBL9382466SCHEMBL31720854
Database identifiers
- CAS
22177-46-4- PubChem CID
- 97273
- DTXSID
DTXSID80176712- ChEMBL
CHEMBL277286- UNII
- 1IYV36MFF1
- EC Number
- 881-026-7
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 63.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 145 · 145 - 148°C
- Boiling point
- 364.1 · 364.1±45.0 °C(Predicted)
- Density
- 1.377 · 1.377±0.06 g/cm3(Predicted)
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- DMSO (Slightly)
- form
- Solid
- pka
- -1.9 · -1.90±0.20(Predicted)
- color
- Pale Yellow to Pale Green
- Stability
- Hygroscopic
- FDA UNII
- 1 IYV36MFF1 · 1IYV36MFF1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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, P317, 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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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