Dihydrocinchonidine
Basic information
- CAS
485-64-3- Standard SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12- InChIKey
WFJNHVWTKZUUTR-KODHJQJWSA-N- Molecular formula
- C19H24N2O
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.18886339
Overview
hydrocinchonidine has been reported in Cinchona calisaya and Cinchona pubescens with data available.
Names & identifiers
- Preferred name
- Dihydrocinchonidine
- IUPAC
- (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
- English name
- (8alpha,9R)-10,11-dihydrocinchonan-9-ol
- Molecular formula
- C19H24N2O
- Molecular weight
- 296.41
Names & synonyms
dihydrocinchonidineDTXSID001315486RefChem:587711DTXCID001745392Hydrocinchonidine485-64-3Cinchamidine(8alpha,9R)-10,11-Dihydrocinchonan-9-ol(-)-dihydrocinchonidineUNII-8635CEW7CR8635CEW7CREINECS 207-620-2
Show more names
Quinine Impurity 610,11-Dihydrocinchonidine(8α,9R)-10,11-Dihydrocinchonan-9-ol(8α,9R)-10,11-dihydro-Cinchonan-9-olCinchonan-9-ol, 10,11-dihydro-, (8α,9R)-(5-ethylquinuclidin-2-yl)-(4-quinolyl)methanol(5-ethyl-1-azabicyclo[2.2.2]octan-7-yl)-quinolin-4-ylmethanol(5-ethyl-1-azabicyclo[2.2.2]octan-7-yl)-quinolin-4-yl-methanol(R)-α-[(1α,4α)-5β-Ethylquinuclidine-2α-yl]quinoline-4-methanol
(R)-((1S,2S,4S,5R)-5-Ethylquinuclidin-2-yl)(quinolin-4-yl)methanol(3R,8S,9R)-10,11-DihydrocinchonidineE78977Q27269695MFCD30489122HYDROCINCHONIDINE [MI]GNF-Pf-1324CHEMBL585986
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 36.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Melting point
- 230 ° · 230°
- alpha
- 15 · D15 -98° (alcohol)
- Boiling point
- 438 °C · 438°C (rough estimate)
- Density
- 1.0689 · 1.0689 (rough estimate)
- refractive index
- 1.56 · 1.5600 (estimate)
- pka
- 12.98 · 12.98±0.20(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- Major Application
- pharmaceutical small molecule
- FDA UNII
- 8635 CEW7CR · 8635CEW7CR
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H302
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H302
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
UsesCinchamidine, is an impurity of Quinine (Q694000). It is also a dihydro derivative of Cinchonine (C441925), an antimalarial agent.
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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