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CAS 158195-40-5 O-ALLYL-N-BENZYLCINCHONDINIUM BROMIDE molecular structure lightbox
CAS RN: 158195-40-5

O-ALLYL-N-BENZYLCINCHONDINIUM BROMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251128 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS158195-40-5
  • Purity/Analytical Methods: >99.0%
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158195-40-5 / 4-[(R)-[(2S,4S,5R)-1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline bromide

Standard CAS: 158195-40-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158195-40-5
Multi CAS
No
Molecular Formula
C29H33BrN2O
Molecular Weight
505.500000
Exact Mass
504.177630
SMILES
C=CCO[C@@H]([C@@H]1C[C@@H]2CC[N+]1(C[C@@H]2C=C)CC3=CC=CC=C3)C4=CC=NC5=CC=CC=C45.[Br-]
InChI
InChI=1S/C29H33N2O.BrH/c1-3-18-32-29(26-14-16-30-27-13-9-8-12-25(26)27)28-19-24-15-17-31(28,21-23(24)4-2)20-22-10-6-5-7-11-22;/h3-14,16,23-24,28-29H,1-2,15,17-21H2;1H/q+1;/p-1/t23-,24-,28-,29+,31?;/m0./s1
InChIKey
PMBXATROGBSNCU-PCOYAJJYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.34
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
130.97
TPSA
22.12

LogP / Solubility

WLOGP
3.09
MLOGP
2.76
XLogP3
3.09
Consensus LogP
2.98
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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