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CAS 56-94-0 Demecarium bromide molecular structure lightbox
CAS RN: 56-94-0

Demecarium bromide

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4 package records4 with current stock2 grade groups
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Batchno.20251114 100mg In stock Inquiry
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Batchno.20250423 5mg / 10mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS56-94-0
  • Purity/Analytical Methods: >99.0%
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56-94-0 / trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium dibromide

Standard CAS: 56-94-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
56-94-0
Multi CAS
Yes
Molecular Formula
C32H52BR2N4O4
Molecular Weight
716.600000
Exact Mass
716.233480
InChI
InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2
InChIKey
YHKBUDZECQDYBR-UHFFFAOYSA-L

Physical Properties

Appearance
WHITE POWDER SLIGHTLY YELLOW, CRYSTALLINE POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
166.26
TPSA
59.08

LogP / Solubility

WLOGP
0.77
MLOGP
0.74
XLogP3
0.77
Consensus LogP
0.76
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.54

Drug-likeness / Medicinal Chemistry

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

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