Pharmakon1600-01500657
Basic information
- CAS
1435-55-8- Standard SMILES
CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12- InChIKey
LJOQGZACKSYWCH-NBGVHYBESA-N- Molecular formula
- C20H26N2O2
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.19942808
Overview
Hydroquinidine is a cinchona alkaloid.
Names & identifiers
- Preferred name
- Pharmakon1600-01500657
- IUPAC
- (S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
- English name
- Hydroquinidine
- Molecular formula
- C20H26N2O2
- Molecular weight
- 326.43
Names & synonyms
Hydroquinidine (DCF)Spectrum_000063Spectrum2_001339Spectrum3_000277Spectrum4_000801Spectrum5_001439BSPBio_001754KBioGR_001281KBioSS_000463DivK1c_000424SPECTRUM1500657SPBio_001497
Show more names
DHQDDIHYDROQUINIDINEDihydroquininealuminum triacetateHydroxyquinidineDihydroquinidine,99%d.e.(9s)-10,11-dihydro-6’-methoxycinchonan-9-ol(S)-((1S,2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanolHydroqninidineHydroquinidine
CHEBI:5792CHEMBL1906890SCHEMBL13587300HMS501F06KBio1_000424KBio2_000463KBio2_003031KBio2_005599
Database identifiers
- CAS
1435-55-8- PubChem CID
- 442912
- ChEMBL
CHEMBL1906890- ChEBI
CHEBI:5792- Nikkaji
- J2.425.233G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Melting point
- 169 · 169-170 °C(lit.)
- alpha
- 226 · 226 º (C=2 IN ETOH)
- Boiling point
- 464.47 °C · 464.47°C (rough estimate)
- Density
- 1.1117 · 1.1117 (rough estimate)
- refractive index
- 1.68 · 1.6800 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 0.1 g/mL, · chloroform: 0.1 g/mL, clear
- form
- A crystalline solid
- pka
- 12.8 · 12.80±0.20(Predicted)
- color
- White to off-white
- optical activity
- 25 · [α]25/D +226°, c = 2 in ethanol
- Merck
- 13 · 13,4831
- BRN
- 91441 · 91441
- InChIKey
- LJOQGZACKSYWCH-LHFMAAMQSA-N
- CAS DataBase Reference
- 1435 · 1435-55-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 P68XPY4HG · 8P68XPY4HG
- ATC code
- 1 BA13 · C01BA13
- NIST Chemistry Reference
- Hydroquinidine(1435-55-8)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36/37-36
- RIDADR
- 1544 · 1544
- WGK Germany
- 3 · 3
- RTECS
- 3016000 · MX3016000
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29339900 · 29339900
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- MX3016000
- ridadr
- 1544
- hs_code
- 29339900
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Usesantiarrhythmic, antimalarial
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
0 records
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Compound notes
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