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CAS 591230-99-8 DisodiuM trans-crocetinate molecular structure lightbox
CAS RN: 591230-99-8

DisodiuM trans-crocetinate

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7 package records1 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250313 1ml Out of stock 8-10 business days Inquiry
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Batchno.20251031 10mg Out of stock Inquiry
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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250301 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS591230-99-8
  • Purity/Analytical Methods: >99.0%
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591230-99-8 / disodium;(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Standard CAS: 591230-99-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
591230-99-8
Multi CAS
Yes
Molecular Formula
C20H22NA2O4
Molecular Weight
372.400000
Exact Mass
372.131348
InChI
InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;
InChIKey
RMDMBHQVNHQDDD-VFWKRBOSSA-L

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
92.46
TPSA
80.26

LogP / Solubility

WLOGP
-4.05
MLOGP
-3.55
XLogP3
-4.05
Consensus LogP
-3.88
Log S (ESOL)
0.93
Class (ESOL)
Highly soluble
Log S (Ali)
0.31
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.32
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)
-7.87

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
2.5

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