Tetrahydroprotoberberine
Basic information
- CAS
483-49-8- Standard SMILES
c1ccc2c(c1)CC1c3ccccc3CCN1C2- InChIKey
BRLDZKPJJNASGG-UHFFFAOYSA-N- Molecular formula
- C17H17N
- Average molar mass
- 235.32 g/mol
- Monoisotopic mass
- 235.13609955
Overview
Berbine is a berberine alkaloid, an organic heterotetracyclic compound and an isoquinoline alkaloid fundamental parent.
Names & identifiers
- Preferred name
- Tetrahydroprotoberberine
- IUPAC
- 6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
- English name
- Tetrahydroprotoberberine
- Molecular formula
- C17H17N
- Molecular weight
- 235.32
Names & synonyms
BerbineTetrahydroprotoberberine483-49-8728C74FB5ZCHEBI:35611DTXSID708705506H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine5,8,13,13A-TETRAHYDRO-6H-DIBENZO(A,G)QUINOLIZINERefChem:119046DTXCID2081826522VG5G3C6L
Show more names
5,6,13,13a-Tetrahydro-8H-dibenzo[a,g]quinolizine6H-Dibenzo[a,g]quinolizine, 5,8,13,13a-tetrahydro-
UNII-728C74FB5ZBERBINBERBINE [MI]SCHEMBL251588SCHEMBL659757SCHEMBL29375713SCHEMBL29520930DL-TETRAHYDROPROTOBERBERINE
Database identifiers
- CAS
483-49-8- PubChem CID
- 101707
- DTXSID
DTXSID70870550- ChEBI
CHEBI:35611- UNII
- 728C74FB5Z
- Nikkaji
- J31.841H
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 85 ° · 85°
- Boiling point
- 354.2 · 354.2±11.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- pka
- 7.85 · 7.85±0.20(Predicted)
- FDA UNII
- 728 C74FB5Z · 728C74FB5Z
Chemistry & industry
Additional notes
DefinitionChEBI: Berbine is a berberine alkaloid, an isoquinoline alkaloid fundamental parent and an organic heterotetracyclic compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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