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CAS 207671-44-1 QUININE HEMISULFATE SALT MONOHYDRATE molecular structure lightbox
CAS RN: 207671-44-1

QUININE HEMISULFATE SALT MONOHYDRATE

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250125 500mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250903 100g In stock Shanghai Inquiry
Batchno.20260606 1g In stock Shanghai Inquiry
Batchno.20250821 25g In stock Shanghai Inquiry
Batchno.20260311 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS207671-44-1
  • Purity/Analytical Methods: >99.0%
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207671-44-1 / bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;dihydrate

Standard CAS: 207671-44-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
207671-44-1
Multi CAS
No
Molecular Formula
C40H54N4O10S
Molecular Weight
782.900000
Exact Mass
782.356065
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.OS(=O)(=O)O
InChI
InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14-,19-,20+;;;/m00.../s1
InChIKey
ZHNFLHYOFXQIOW-LPYZJUEESA-N

Physical Properties

Physical Description
Dull solid that turns brownish on exposure to light; [Merck Index] Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
20
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
4
Molar refractivity
211.46
TPSA
228.78

LogP / Solubility

WLOGP
4.04
MLOGP
3.63
XLogP3
4.04
Consensus LogP
3.9
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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