Basic information
- CAS
85302-16-5- Standard SMILES
Cn1ncc2c1CCCC2=O- InChIKey
PWZFWKUHDMFIAL-UHFFFAOYSA-N- Molecular formula
- C8H10N2O
- Average molar mass
- 150.18 g/mol
- Monoisotopic mass
- 150.07931294
Names & identifiers
- Preferred name
- 1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
- IUPAC
- 1-methyl-6,7-dihydro-5H-indazol-4-one
- English name
- 1-methyl-6,7-dihydro-1H-indazol-4(5H)-one
- Molecular formula
- C8H10N2O
- Molecular weight
- 150.18
Names & synonyms
85302-16-51-methyl-1,5,6,7-tetrahydro-4H-indazol-4-oneDTXSID80377565RefChem:231438DTXCID403285931-Methyl-6,7-dihydro-1H-indazol-4(5H)-one1-Methyl-1,5,6,7-tetrahydroindazol-4-one1-methyl-6,7-dihydro-5H-indazol-4-oneMFCD009304891-methyl-4,5,6,7-tetrahydro-1H-indazol-4-one1,5,6,7-tetrahydro-1-methyl-4H-Indazol-4-oneKinome_3369
Show more names
6,7-dihydro-1-methyl-1H-indazol-4(5H)-one4H-Indazol-4-one, 1,5,6,7-tetrahydro-1-methyl-
SCHEMBL1986758CHEMBL1981107PWZFWKUHDMFIAL-UHFFFAOYSA-NKDA30216AKOS00032044310N-510SSY168489DB-076321
Database identifiers
- CAS
85302-16-5- PubChem CID
- 2765796
- DTXSID
DTXSID80377565- ChEMBL
CHEMBL1981107- EC Number
- 880-905-2
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 94 · 94-99 °C
- Boiling point
- 296.1 · 296.1±9.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 0.35 · 0.35±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C8H10N2O/c1-10-7-3-2-4-8(11)6(7)5-9-10/h5H,2-4H2,1H3
- InChIKey
- PWZFWKUHDMFIAL-UHFFFAOYSA-N
- SMILES
- Cn1ncc2C(=O)CCCc12
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety data
- wgk
- 3
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers28 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
杭州鼎欣生物科技有限公司0571-88194596 15558156576 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
北京零式京安科技有限责任公司10-61256048 13810278579 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
上海雷鸣医药科技有限公司13761371720 · [email protected]
Related reactions
8 records
Compound notes
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