Basic information
- CAS
114836-79-2- Standard SMILES
CO[C@@]12C=CC3(C[C@@H]1CN(CCCl)CCCl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5- InChIKey
FTKOCAZZFUDHDQ-OXLBYMFNSA-N- Molecular formula
- C25H32Cl2N2O3
- Average molar mass
- 479.4 g/mol
- Monoisotopic mass
- 478.1789983
Overview
structure given in first source; RN refers to (5alpha,7alpha)-isomer; RN for compound without isomeric designation not avail 11/89; opioid agonist
Names & identifiers
- Preferred name
- 7-Bis(beta-chloroethyl)aminomethyl-6,14-endoethenotetrahydrooripavine
- IUPAC
- (2S,6R,14R,15S,19R)-19-[bis(2-chloroethyl)aminomethyl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
- English name
- 7-bis(beta-chloroethyl)aminomethyl-6,14-endoethenotetrahydrooripavine
- Molecular formula
- C25H32Cl2N2O3
- Molecular weight
- 479.44
Names & synonyms
alpha-Cam114836-79-27-Bis(beta-chloroethyl)aminomethyl-6,14-endoethenotetrahydrooripavineRefChem:105858DTXSID90921513(4R,7S,7aR,12bS,14R)-14-{[Bis(2-chloroethyl)amino]methyl}-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-9-ol14-{[Bis(2-chloroethyl)amino]methyl}-7-methoxy-3-methyl-1,2,3,4,7,7a-hexahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-9-ol6,14-Ethenomorphinan-3-ol, 7-[[bis(2-chloroethyl)amino]methyl]-4,5-epoxy-6-methoxy-17-methyl-, (5α,7α)- (9CI)
Database identifiers
- CAS
114836-79-2- PubChem CID
- 196705
- DTXSID
DTXSID90921513
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 45.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 778
Physicochemical properties
- Boiling point
- 550.3 · 550.3±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 12.6 · 12.60±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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