Basic information
- CAS
212650-43-6- Standard SMILES
CC(C)(C)OC(=O)N1CCOCC1C(=O)O- InChIKey
KVXXEKIGMOEPSA-UHFFFAOYSA-N- Molecular formula
- C10H17NO5
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.11067264
Names & identifiers
- Preferred name
- 4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid
- IUPAC
- 4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
- English name
- Morpholine-3,4-dicarboxylic acid 4-tert-butyl ester
- Molecular formula
- C10H17NO5
- Molecular weight
- 231.25
Names & synonyms
212650-43-64-(tert-butoxycarbonyl)morpholine-3-carboxylic acid4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acidDTXSID103750344-((tert-butoxy)carbonyl)morpholine-3-carboxylic acidRefChem:516944DTXCID90326064672-335-64-boc-3-morpholinecarboxylic acidMorpholine-3,4-dicarboxylic acid 4-tert-butyl esterN-Boc-morpholine-3-carboxylic acid4-N-Boc-3-morpholinecarboxylic acid
Show more names
4-Boc-morpholine-3-carboxylic acid(R/S)-BOC-3-CARBOXYMORPHOLINEN-Boc-Morpholine-2-carboxylic acid4-N-Boc-Morpholine-3-carboxylic acidMorpholine-3,4-dicarboxylic acid 4-tert-butyl4-tert-Butoxymethyl-morpholine-3-carboxylic acid
4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic AcidMFCD02683057N-BOC-MORPHOLINE-3CARBOXYLIC ACID4-Boc-3-morpholinecarboxylicAcid4-tert-butoxycarbonylmorpholine-3-carboxylic acid((3S)-4-[(tert-butoxy)carbonyl]morpholine-3-carboxylic acid)SCHEMBL154453KVXXEKIGMOEPSA-UHFFFAOYSA-N
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 283
Physicochemical properties
- Boiling point
- 369 ℃ · 369℃
- Density
- 1.23 · 1.230
- Flash point
- 177 ℃ · 177℃
- storage temp.
- 2 · 2-8°C
- pka
- 3.53 · 3.53±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
- InChIKey
- KVXXEKIGMOEPSA-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCOCC1C(O)=O
- CAS DataBase Reference
- 212650 · 212650-43-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (25%): 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)
Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (25%)
Safety data
- risk_code
- 36/37/38-51-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesMorpholine-3,4-dicarboxylic acid 4-tert-butyl ester is an organic heterocyclic compound that can be used in decarboxylation arylation reactions to prepare other compounds. It is also used as a synthetic intermediate component in the preparation of substances such as thienopyrrole compounds, pyridine derivatives and cyclised acetamide derivatives.
Upstream & downstream products
Upstream raw materials
Related reactions
34 records
Compound notes
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