Basic information
- CAS
42940-56-7- Standard SMILES
N#CC1C(=O)NC(=O)C(C#N)C12CCCC2- InChIKey
USIMPDHJLHKMKA-UHFFFAOYSA-N- Molecular formula
- C11H11N3O2
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.0851266
Names & identifiers
- Preferred name
- 7,9-Dioxo-8-azaspiro(4.5)decane-6,10-dicarbonitrile
- IUPAC
- 7,9-dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile
- English name
- 7,9-Dioxo-8-azaspiro(4.5)decane-6,10-dicarbonitrile, 98%, mixt. (+/-)/meso
- Molecular formula
- C11H11N3O2
- Molecular weight
- 217.22
Names & synonyms
7,9-dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile7,9-Dioxo-8-azaspiro(4.5)decane-6,10-dicarbonitrileRefChem:54490342940-56-7MFCD00012103MLS0031714798-Azaspiro[4.5]decane-6,10-dicarbonitrile, 7,9-dioxo-7,9-DIOXO-8-AZASPIRO(4.5)DECANE-6,10-DICARBONITRILE, 98%, MIXT. (+/-)/MESONSC 400097NSC-400097NSC400097Buspirone Impurity 03
Show more names
TEDI-001Buspirone Impurity 12Bispyrimidinyl Piperazine7,9-dioxo-8-azaspiro(4.5)decane-6,10-dicarbonitri7,9-diketo-8-azaspiro[4.5]decane-6,10-dicarbonitrile7,9-DIOXO-8-AZASPIRO(4.5)DECANE-6,10-DICARBONITRILE)7,9-Dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile,mixture of (? and meso
Buspirone Impurity 34SCHEMBL8423510Y9WBM9J743CHEMBL2131375DTXSID80321962ALBB-014274SBB056899AKOS000521045
Database identifiers
- CAS
42940-56-7- PubChem CID
- 343672
- DTXSID
DTXSID80321962- ChEMBL
CHEMBL2131375- UNII
- Y9WBM9J743
- EC Number
- 610-087-2
- Nikkaji
- J267.321E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 93.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 408
Physicochemical properties
- Melting point
- 182 · 182-185 °C(lit.)
- Boiling point
- 558.2 · 558.2±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 16.7 · 16.70±0.60(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H302-H319-H332-H312-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
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)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Hazard statements
- H335-H302-H319-H332-H312-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers15 total
济南百隆化学有限公司[email protected] · [email protected]
奥夫仑医药（四川）有限公司17336178085 · [email protected]
上海澜克医药科技有限公司021-52216295 lankepharma
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海修时生物医药有限公司15002184385 15021598081 15002184385 · [email protected]
郑州艾克姆化工有限公司0371-0371-55629727 13323845623 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
深圳博泰尔生物技术有限公司13316949107 13316968096 · [email protected]
浙江泽天精细化工有限公司18957127338 · [email protected]
浙江泽天精细化工有限公司0571-87682782 18957127338 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
深圳瑞恺德生物科技有限公司0755-61348847 17820674378 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
北京福晨科技有限公司15652759959
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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