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CAS 8068-05-1 LIGNIN, ALKALI molecular structure lightbox
CAS RN: 8068-05-1

LIGNIN, ALKALI

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250216 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS8068-05-1
  • Purity/Analytical Methods: >99.0%
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8068-05-1 / disodium;4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonate

Standard CAS: 8068-05-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
8068-05-1
Multi CAS
No
Molecular Formula
C18H13N3NA2O8S2
Molecular Weight
509.400000
Exact Mass
508.993945
InChI
InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey
RLLNZXVKBYGKIP-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
2
Molar refractivity
106.46
TPSA
188.45

LogP / Solubility

WLOGP
-3.26
MLOGP
-2.84
XLogP3
-3.26
Consensus LogP
-3.12
Log S (ESOL)
-0.97
Class (ESOL)
Very soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.86
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)
-8.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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