Basic information
- CAS
41823-67-0- Standard SMILES
COc1cc(Br)c(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC- InChIKey
VTMKNFUOXXPXJN-UHFFFAOYSA-N- Molecular formula
- C20H22BrNO4
- Average molar mass
- 420.3 g/mol
- Monoisotopic mass
- 419.07322
Overview
RN &N1 from 9th CI Form Index; cpd not in Chemline 6/24/83
Names & identifiers
- Preferred name
- 6'-Bromodihydropapaverine
- IUPAC
- 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
- English name
- 6'-bromodihydropapaverine
- Molecular formula
- C20H22BrNO4
- Molecular weight
- 420.3
Names & synonyms
6'-Bromodihydropapaverine41823-67-0DTXSID901946291-(6'-Bromo-3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinoline1-((2-Bromo-4,5-dimethoxyphenyl)methyl)-3,4-dihydro-6,7-dimethoxyisoquinolineRefChem:103627DTXCID801171201-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinolineNSC6291561-(2-Bromo-4,5-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolineCHEMBL1985616NSC-629156
Show more names
1-(2'-bromo-4',5'-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolineIsoquinoline, 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-
NCI60_0094681-[(2-bromo-4,5-dimethoxy-phenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
Database identifiers
- CAS
41823-67-0
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 488
Physicochemical properties
- Melting point
- 192 · 192-193 °C
- Boiling point
- 517.6 · 517.6±50.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 5.95 · 5.95±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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