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CAS 135096-78-5 HYDROQUININE 9-PHENANTHRYL ETHER molecular structure lightbox
CAS RN: 135096-78-5

HYDROQUININE 9-PHENANTHRYL ETHER

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6 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250116 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20250412 1g In stock Shanghai Inquiry
Batchno.20260121 250mg In stock Shanghai Inquiry
Batchno.20260530 50mg In stock Shanghai Inquiry
Batchno.20250405 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250225 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135096-78-5
  • Purity/Analytical Methods: >99.0%
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135096-78-5 / 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]-6-methoxyquinoline

Standard CAS: 135096-78-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
135096-78-5
Multi CAS
No
Molecular Formula
C34H34N2O2
Molecular Weight
502.600000
Exact Mass
502.262028
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)OC5=CC6=CC=CC=C6C7=CC=CC=C75
InChI
InChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22-,23-,32-,34+/m0/s1
InChIKey
TWOVHUYOMTVDRB-BDCWUMDOSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
154.98
TPSA
34.59

LogP / Solubility

WLOGP
7.79
MLOGP
6.89
XLogP3
7.9
Consensus LogP
7.53
Log S (ESOL)
-7.94
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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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