Basic information
- CAS
78449-75-9- Standard SMILES
N#CCC12CCCN1CCC2- InChIKey
LXVPEYNDHDKFQM-UHFFFAOYSA-N- Molecular formula
- C9H14N2
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.11569846
Names & identifiers
- Preferred name
- 2-(Hexahydro-1H-pyrrolizin-7a-yl)acetonitrile
- IUPAC
- 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetonitrile
- English name
- 1H-Pyrrolizine-7a(5H)-acetonitrile,tetrahydro-(9CI)
- Molecular formula
- C9H14N2
- Molecular weight
- 150.22
Names & synonyms
2-(Hexahydro-1H-pyrrolizin-7a-yl)acetonitrile78449-75-92-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetonitrileMFCD197047062-(tetrahydro-1H-pyrrolizin-7a(5H)-yl)acetonitrile1H-Pyrrolizine-7a(5H)-acetonitrile,tetrahydro-(9CI)1-Azabicyclo[3.3.0]octane-5-acetonitrileCMP-3SCHEMBL9040831pyrrolizidine-7alpha-acetonitrileDTXSID20444604DDA44975
Show more names
pyrrolizidine-7α-acetonitrile7Α- dipyrrolidine - acetonitrileIntermediate of Pyricin HydrochlorideIntermediate of piroxicam hydrochloride(1-azabicyclooctan-5-yl)acetonitrile
AKOS022175136AC-31751BS-49887SY1397005-Cyanomethyl-1-azabicyclo[3.3.0]octaneCS-0308262EN300-112910F73700
Database identifiers
- CAS
78449-75-9- PubChem CID
- 10773140
- DTXSID
DTXSID20444604
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Boiling point
- 260 ℃ · 260℃
- Density
- 1.06 · 1.06
- Flash point
- 107 ℃ · 107℃
- pka
- 9.71 · 9.71±0.40(Predicted)
- InChI
- InChI=1S/C9H14N2/c10-6-5-9-3-1-7-11(9)8-2-4-9/h1-5,7-8H2
- InChIKey
- LXVPEYNDHDKFQM-UHFFFAOYSA-N
- SMILES
- N12CCCC1(CC#N)CCC2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
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
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers44 total
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
镇江中智化学科技有限公司0511-15050866711; 15050866711 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
河南鼎旺生物科技有限公司15010765800 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
浦拉司科技（上海）有限责任公司21-58661250 18217085189 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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