N1-Methoxymethyl picrinine
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Basic information
- CAS
1158845-78-3- Standard SMILES
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N(COC)[C@]4(O3)[C@@H]2C[C@@H]1[C@H]5C(=O)OC- InChIKey
FGSDKFHHOWCXOD-XALDAAHSSA-N- Molecular formula
- C22H26N2O4
- Average molar mass
- 382.5 g/mol
- Monoisotopic mass
- 382.18925731
Names & identifiers
- Preferred name
- N1-Methoxymethyl picrinine
- IUPAC
- methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
- English name
- N1-MethoxyMethyl picrinine
- Molecular formula
- C22H26N2O4
- Molecular weight
- 382.45
Names & synonyms
N1-Methoxymethyl picrinine1158845-78-3Methyl (2R,6S,7aR,12aR,12bS,14R,E)-3-ethylidene-12-(methoxymethyl)-1,3,4,6,7,12b-hexahydro-2H,12H-6,12a-epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylateAKOS040762090methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylateF928962H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-1,3,4,6,7,12b-hexahydro-12-(methoxymethyl)-, methyl ester, (2R,3E,5S,6S,7aR,12aR,12bS,14R)-
Database identifiers
- CAS
1158845-78-3- PubChem CID
- 131844997
- Nikkaji
- J2.728.372A
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 740
Physicochemical properties
- Melting point
- 181 · 181-183 °C(Solvent: Chloroform)
- Boiling point
- 515.313 · 515.313±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.358 · 1.358±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 4.618 · 4.618±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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