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CAS 312-45-8 HEMICHOLINIUM-3 molecular structure lightbox
CAS RN: 312-45-8

HEMICHOLINIUM-3

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260531 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251007 10mg Out of stock Inquiry
Batchno.20260401 25mg In stock Inquiry
Batchno.20250722 5mg In stock Inquiry
  • Product code: starshine_CAS312-45-8
  • Purity/Analytical Methods: >99.0%
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312-45-8 / 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol dibromide

Standard CAS: 312-45-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
312-45-8
Multi CAS
Yes
Molecular Formula
C24H34BR2N2O4
Molecular Weight
574.300000
Exact Mass
574.086480
InChI
InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKey
OPYKHUMNFAMIBL-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
115.26
TPSA
58.92

LogP / Solubility

WLOGP
-4.13
MLOGP
-3.59
XLogP3
-4.13
Consensus LogP
-3.95
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.32
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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