Basic information
- CAS
2144-87-8- Standard SMILES
C1=CC[C@H]2CNC[C@H]2C1- InChIKey
HWZHYUCYEYJQTE-OCAPTIKFSA-N- Molecular formula
- C8H13N
- Average molar mass
- 123.2 g/mol
Names & identifiers
- Preferred name
- cis-2,3,3a,4,7,7a-Hexahydro-1h-isoindole
- IUPAC
- (3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
- English name
- (3aR,7aS)-rel-2,3,3a,4,7,7a-Hexahydro-1H-isoindole
- Molecular formula
- C8H13N
- Molecular weight
- 123.2
Names & synonyms
cis-2,3,3a,4,7,7a-hexahydro-1h-isoindole2144-87-8(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole1802685-16-0MFCD08848198TT9ML8F6ID(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindole2,3,3a,4,7,7a-hexahydro-1H-isoindole, cis3a,4,7,7a-Tetrahydroisoindoline, cis-Isoindoline, 3a,4,7,7a-tetrahydro-, cis-1H-Isoindole, 2,3,3a,4,7,7a-hexahydro-, (3aR,7aS)-rel-(3aS,7aR)-1,3,4,7,3a,7a-hexahydroisoindole
Show more names
rel-(3aR,7aS)-2,3,3a,4,7,7a-Hexahydro-1H-isoindole
(3aR,7aS)-rel-2,3,3a,4,7,7a-Hexahydro-1H-isoindole(cis)-2,3,3a,4,7,7a-hexahydro-1H-isoindoleUNII-TT9ML8F6IDSCHEMBL1425396SCHEMBL9047873HWZHYUCYEYJQTE-OCAPTIKFSA-NSBB014675cis-3a,4,7,7a-tetrahydroisoindoline
Database identifiers
- CAS
2144-87-8- PubChem CID
- 16765331
- UNII
- TT9ML8F6ID
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- Boiling point
- 183 ℃ · 183℃
- Density
- 0.947 · 0.947
- Flash point
- 61 ℃ · 61℃
- pka
- 11.15 · 11.15±0.20(Predicted)
- FDA UNII
- 9 ML8F6ID · TT9ML8F6ID
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers5 total
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
河北药成医药科技有限责任公司19903117580 19903117510 · [email protected]
Related reactions
10 records
Compound notes
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