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CAS 130-89-2 Quinine hydrochloride molecular structure lightbox
CAS RN: 130-89-2

Quinine hydrochloride

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260610 100g In stock Chengdu Inquiry
Batchno.20250823 25g In stock Shanghai Inquiry
Batchno.20250922 500g Out of stock Inquiry
Batchno.20260629 5g In stock Shanghai, Tianjin, Wuhan Inquiry
  • Product code: starshine_CAS130-89-2
  • Purity/Analytical Methods: >99.0%
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130-89-2 / (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrochloride

Standard CAS: 130-89-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
130-89-2
Multi CAS
No
Molecular Formula
C20H25ClN2O2
Molecular Weight
360.900000
Exact Mass
360.160456
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.Cl
InChI
InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1
InChIKey
LBSFSRMTJJPTCW-DSXUQNDKSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
102.27
TPSA
45.59

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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
Yes
Log Kp (skin permeation)
-2.37

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (91.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (91.3%): Harmful if inhaled [Warning Acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (99.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

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