2-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
Basic information
- CAS
1044764-69-3- Standard SMILES
CC(C)(C)OC(=O)N1Cc2cccc(C(=O)O)c2C1- InChIKey
TWSXZRDGGYYYOB-UHFFFAOYSA-N- Molecular formula
- C14H17NO4
- Average molar mass
- 263.29 g/mol
- Monoisotopic mass
- 263.11575802
Names & identifiers
- Preferred name
- 2-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid
- IUPAC
- 2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
- English name
- 2-(tert-butoxycarbonyl)isoindoline-4-carboxylic acid
- Molecular formula
- C14H17NO4
- Molecular weight
- 263.29
Names & synonyms
2-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-isoindole-4-carboxylic acid2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-4-carboxylic acidRefChem:450053817-424-41044764-69-32-(tert-Butoxycarbonyl)isoindoline-4-carboxylic acidN-Boc-isoindoline-4-carboxylic acidMFCD107001292-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acidSCHEMBL15893735SCHEMBL29710389DTXSID80725441
Show more names
2-(tert-Butoxycarbonyl)isoindoline-4-carboxylicaci1,3-Dihydro-isoindole-2,4-dicarboxylic acid 2-tert-butyl ester2H-Isoindole-2,4-dicarboxylic acid, 1,3-dihydro-, 2-(1,1-dimethylethyl) ester
2-Boc-4-isoindolinecarboxylic AcidAKOS022173080SB64511AS-36282SY217004DB-163448CS-0055022EN300-305600
Database identifiers
- CAS
1044764-69-3- PubChem CID
- 57415656
- DTXSID
DTXSID80725441- EC Number
- 817-424-4
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933998090 · 2933998090
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesN-Boc-isoindoline-4-carboxylic Acid is a drug candidate used in the preparation of polyheterocyclic compounds as HCV inhibitiors.
Suppliers
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Related reactions
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Compound notes
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