tert-Butyl 5-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate
Basic information
- CAS
397864-14-1- Standard SMILES
CC(C)(C)OC(=O)N1CCc2c(cccc2[N+](=O)[O-])C1- InChIKey
ORPORWAVIMUALB-UHFFFAOYSA-N- Molecular formula
- C14H18N2O4
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.12665706
Names & identifiers
- Preferred name
- tert-Butyl 5-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate
- IUPAC
- tert-butyl 5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
- English name
- 5-Nitro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
- Molecular formula
- C14H18N2O4
- Molecular weight
- 278.3
Names & synonyms
397864-14-1tert-Butyl 5-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylateMFCD01320516tert-butyl 5-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate5-NITRO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTERtert-butyl 5-nitro-1,2,3,4-tetrahydroisoquinoline-2-carboxylatetert-Butyl5-nitro-3,4-dihydroisoquinoline-2(1H)-carboxylate5-nitro-3,3-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl esterSCHEMBL17197559DTXSID70676514AKOS015841210AB09001
Show more names
N-TERT-BUTYLOXYCARBONYL-5-NITRO-1,2,3,4-TETRAHYDROISOQUINOLINE2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-5-nitro-, 1,1-dimethylethyl ester
DS-2376SY114523CS-0154723EN300-771122-Boc-5-nitro-1,2,3,4-tetrahydroisoquinolineA12488F224209tert-butyl 5-nitro-1,2,3,4-tetrahydroisoquinoline-
Database identifiers
- CAS
397864-14-1- PubChem CID
- 46835652
- DTXSID
DTXSID70676514
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 386
Physicochemical properties
- Boiling point
- 400.6 · 400.6±45.0 °C(Predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -1.65 · -1.65±0.20(Predicted)
- Appearance
- Light yellow to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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