Acetylcodeine
Basic information
- CAS
6703-27-1- Standard SMILES
COc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341- InChIKey
MFXFQKMUCYHPFQ-BKRJIHRRSA-N- Molecular formula
- C20H23NO4
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.16270821
Names & identifiers
- Preferred name
- Acetylcodeine
- IUPAC
- [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
- English name
- 6-ACETYLCODEINE
- Molecular formula
- C20H23NO4
- Molecular weight
- 341.4
Names & synonyms
Acetylcodeine6-Acetylcodeine6703-27-1O-AcetylcodeineU59401ETXHDTXSID10985910RefChem:552490DTXCID1014130996-O-Acetyl CodeineCodeine, acetyl-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate6-O-acetylcodeine
Show more names
acetyl-codeinCodeine, acetateAcetylcodeine 13CD3Codeine, acetate (ester)
UNII-U59401ETXH6alpha-Acetoxy-4,5alpha-epoxy-3-methoxy-17-methyl-morphin-7-eneMFXFQKMUCYHPFQ-BKRJIHRRSA-N6-Acetil CodeinaCodeine 6-Acetate7,8-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol acetateACETYLCODEINE BASEOF - Oral fluid samples
Database identifiers
- CAS
6703-27-1- PubChem CID
- 5486550
- DTXSID
DTXSID10985910- ChEMBL
CHEMBL3092043- UNII
- U59401ETXH
- EC Number
- 641-610-2
- Nikkaji
- J41.758K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 607
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Narcotic Analgesics
Collision Cross Section
179.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated]
178.98 Ų [M+H]+
Physicochemical properties
- Melting point
- 132 · 132-134°C
- Boiling point
- 461.2 · 461.2±45.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- Flash point
- 2 ℃ · 2℃
- storage temp.
- -20 °C · Controlled Substance, -20°C Freezer
- solubility
- 20 mg/ml; · DMF: 20 mg/ml; DMF:PBS(pH 7.2)(1:1): 0.5 mg/ml; DMSO: 10 mg/ml
- form
- A crystalline solid
- pka
- 8.02 · 8.02±0.40(Predicted)
- CAS DataBase Reference
- 6703 · 6703-27-1
- EWG's Food Scores
- 1 · 1
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 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- risk_code
- 11-20/21/22-36
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 16-36/37
- Hazard statements
- H225-H302+H312+H332-H319
- Precautionary statements
- P210-P261-P302+P352+P312-P304+P340+P312-P337+P313-P403+P235
Chemistry & industry
Applications
UsesLicence is required to purchase this controlled substance
Suppliers
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Related reactions
14 records
Compound notes
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