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CAS 26774-89-0 (R)-(+)-alpha-[(3-Methoxy-1-methyl-3-oxo-1-propenyl)amino]-1,4-cyclohexadiene-1-acetic acid sodium salt molecular structure lightbox
CAS RN: 26774-89-0

(R)-(+)-alpha-[(3-Methoxy-1-methyl-3-oxo-1-propenyl)amino]-1,4-cyclohexadiene-1-acetic acid sodium salt

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260113 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS26774-89-0
  • Purity/Analytical Methods: >99.0%
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26774-89-0 / sodium (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-methoxy-4-oxobut-2-en-2-yl]amino]acetate

Standard CAS: 26774-89-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
26774-89-0
Multi CAS
Yes
Molecular Formula
C13H16NNAO4
Molecular Weight
273.260000
Exact Mass
273.097702
InChI
InChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1/b9-8-;/t12-;/m1./s1
InChIKey
XWVDGMIXJIIFTO-UUFRONBISA-M

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.16
TPSA
78.46

LogP / Solubility

WLOGP
-2.95
MLOGP
-2.59
XLogP3
-2.95
Consensus LogP
-2.83
Log S (ESOL)
0.65
Class (ESOL)
Highly soluble
Log S (Ali)
0.33
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.41
Class (SILICOS-IT)
Highly 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)
-6.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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