1-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate
Basic information
- CAS
1305324-57-5- Standard SMILES
COC(=O)c1ccc2c(n1)N(C(=O)OC(C)(C)C)CC2- InChIKey
AYWUZJMFTGOGIZ-UHFFFAOYSA-N- Molecular formula
- C14H18N2O4
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.12665706
Names & identifiers
- Preferred name
- 1-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate
- IUPAC
- 1-O-tert-butyl 6-O-methyl 2,3-dihydropyrrolo[2,3-b]pyridine-1,6-dicarboxylate
- English name
- 1-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo-[2,3-b]pyridine-1,6-dicarboxylate
- Molecular formula
- C14H18N2O4
- Molecular weight
- 278.3
Names & synonyms
1305324-57-51-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate1-O-tert-butyl 6-O-methyl 2,3-dihydropyrrolo[2,3-b]pyridine-1,6-dicarboxylate1-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo-[2,3-b]pyridine-1,6-dicarboxylateMFCD20487078DTXSID101114683CS-02086571-tert-Butyl 6-methyl 2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylate, AldrichCPR1-tert-Butyl6-methyl2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1,6-dicarboxylateO1-tert-butyl O6-methyl 2,3-dihydropyrrolo[2,3-b]pyridine-1,6-dicarboxylate1H-Pyrrolo[2,3-b]pyridine-1,6-dicarboxylic acid, 2,3-dihydro-, 1-(1,1-dimethylethyl) 6-methyl ester
Database identifiers
- CAS
1305324-57-5- PubChem CID
- 71299151
- DTXSID
DTXSID101114683
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Boiling point
- 420.6 · 420.6±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 1.32 · 1.32±0.20(Predicted)
- form
- solid
- InChI
- 1S/C14H18N2O4/c1-14(2,3)20-13(18)16-8-7-9-5-6-10(12(17)19-4)15-11(9)16/h5-6H,7-8H2,1-4H3
- InChIKey
- AYWUZJMFTGOGIZ-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc2CCN(C(=O)OC(C)(C)C)c2n1
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
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