2,3a,4,5,6,7-Hexahydro-3h-indazol-3-one
Basic information
- CAS
1587-09-3- Standard SMILES
O=C1NN=C2CCCCC12- InChIKey
RSDWEZRGVYEMJI-UHFFFAOYSA-N- Molecular formula
- C7H10N2O
- Average molar mass
- 138.17 g/mol
- Monoisotopic mass
- 138.07931295
Names & identifiers
- Preferred name
- 2,3a,4,5,6,7-Hexahydro-3h-indazol-3-one
- IUPAC
- 2,3a,4,5,6,7-hexahydroindazol-3-one
- English name
- 4,5,6,7-Tetrahydro-2H-indazol-3(3aH)-one
- Molecular formula
- C7H10N2O
- Molecular weight
- 138.17
Names & synonyms
1587-09-32,3a,4,5,6,7-hexahydro-3h-indazol-3-oneDTXSID10299504RefChem:245249DTXCID602506404,5,6,7-Tetrahydro-2H-indazol-3(3aH)-one2,3a,4,5,6,7-hexahydroindazol-3-one3,3a,4,5,6,7-hexahydro-2H-indazol-3-one3H-Indazol-3-one,2,3a,4,5,6,7-hexahydro-NSC131101SCHEMBL993346SCHEMBL30561481
Show more names
3,4-tetramethylene-5-pyrazoloneAKOS002238544AKOS016051703NSC-131101CS-03184812,3A,4,5,6,7-HEXAHYDRO-INDAZOL-3-ONE3H-Indazol-3-one, 2,3a,4,5,6,7-hexahydro-F0896-0321
Database identifiers
- CAS
1587-09-3- PubChem CID
- 279809
- DTXSID
DTXSID10299504- EC Number
- 162-347-5
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 12.85 · 12.85±0.20(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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