CAS RN: 5949-11-1
CINCHONINE HYDROCHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS5949-11-1
- Purity/Analytical Methods: >99.0%
5949-11-1 / (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrochloride
Basic Information
CAS
5949-11-1
Multi CAS
Yes
Molecular Formula
C19H23CLN2O
Molecular Weight
330.800000
Exact Mass
330.149891
InChI
InChI=1S/C19H22N2O.ClH/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1H/t13-,14-,18+,19-;/m0./s1
InChIKey
IMUHWLVEEVGMBC-BKUXTCEESA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.72
TPSA
36.36
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
3.59
Consensus LogP
3.45
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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![CAS 5945-50-6 (1S,2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]nona-4,7-diene-5-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5945-50-6.gif)
