Basic information
- CAS
5263-68-3- Standard SMILES
C1=CC2CC1C1CNCC21- InChIKey
CJMPQJDYEONFGO-UHFFFAOYSA-N- Molecular formula
- C9H13N
- Average molar mass
- 135.21 g/mol
- Monoisotopic mass
- 135.10479942
Names & identifiers
- Preferred name
- 2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole
- IUPAC
- 4-azatricyclo[5.2.1.02,6]dec-8-ene
- English name
- (1R,2S,6R,7S)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene
- Molecular formula
- C9H13N
- Molecular weight
- 135.21
Names & synonyms
5263-68-34-azatricyclo[5.2.1.02,6]dec-8-ene2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindoleC9H13N(1R,2S,6R,7S)-4-Azatricyclo[5.2.1.0(2,6)]dec-8-eneNSC31983SCHEMBL10013184SCHEMBL11221866DTXSID209670654960AENSC-31983STK500886
Show more names
4-azatricyclo[5.2.1.02,?]dec-8-ene2-Azadicyclopentadiene, 2,3-dihydro-4,7-Methano-1H-isoindole,2,3,3a,4,7,7a-hexahydro-(1R,2S,6R,7S)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene(3aR,4S,7R,7aS)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole
AKOS004119685AKOS016050875SB453584-azatricyclo[5.2.1.0,2,6]dec-8-eneCS-0271184EN300-220455
Database identifiers
- CAS
5263-68-3- PubChem CID
- 204239
- DTXSID
DTXSID20967065- Nikkaji
- J3.552.033C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 117 · 117-119 °C
- Boiling point
- 205.309 · 205.309±29.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.05 · 1.050±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.738 · 11.738±0.20(predicted)
- 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.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers4 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
天津林宸科技有限公司15122256084 15122256084 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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