1-Hydroxy-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
Completing data — refresh the page later to see the latest
Basic information
- CAS
52903-71-6- Standard SMILES
N#Cc1c2c(c(O)[nH]c1=O)CCCC2- InChIKey
WKMMNYRXRAOVAE-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2
- Average molar mass
- 190.2 g/mol
- Monoisotopic mass
- 190.07422757
Names & identifiers
- Preferred name
- 1-Hydroxy-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
- IUPAC
- 1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
- English name
- 1-hydroxy-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
- Molecular formula
- C10H10N2O2
- Molecular weight
- 190.2
Names & synonyms
52903-71-61-hydroxy-3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile1-hydroxy-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile1,3-dihydroxy-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile3-hydroxy-1-oxo-1,2,5,6,7,8-hexahydroisoquinoline-4-carbonitrileNSC153281DTXSID20302735MFCD05258789STK661441AKOS001740318AKOS022173363AKOS027473664
Show more names
1,3-Dihydroxy-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile4-Isoquinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-3-hydroxy-1-oxo-
NSC 153281NSC-153281DB-345809EN300-748942F77381AT-057/42238737F8635854-cyano-1,3-dihydroxy-5,6,7,8-tetrahydroisoquinoline
Database identifiers
- CAS
52903-71-6- PubChem CID
- 290192
- DTXSID
DTXSID20302735
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 409
Physicochemical properties
- Melting point
- 278 °C · 278 °C
- Boiling point
- 445.9 · 445.9±45.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 7.48 · 7.48±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-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
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
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Compound notes
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