3-Methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisquinoline
Basic information
- CAS
151109-51-2- Standard SMILES
CC1Cc2cc3c(cc2CN1)OCO3- InChIKey
BGKYNZFHWPNVJF-UHFFFAOYSA-N- Molecular formula
- C11H13NO2
- Average molar mass
- 191.23 g/mol
- Monoisotopic mass
- 191.09462866
Overview
metabolite of 3,4-methylenedioxyamphetamine; structure given in first source
Names & identifiers
- Preferred name
- 3-Methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisquinoline
- IUPAC
- 7-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
- English name
- 3-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisquinoline
- Molecular formula
- C11H13NO2
- Molecular weight
- 191.23
Names & synonyms
3-Mmoti151109-51-23-Methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisquinolineRefChem:948047-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolineSCHEMBL8410022DTXSID00934174NSC788827NSC-7888277-Methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinoline7-methyl-5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinoline1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-7-methyl-
Database identifiers
- CAS
151109-51-2、58260-66-5- PubChem CID
- 42684
- DTXSID
DTXSID00934174
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 30.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 320.8 · 320.8±11.0 °C(Predicted)
- Density
- 1.169 · 1.169±0.06 g/cm3(Predicted)
- pka
- 9.08 · 9.08±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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