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CAS 128-70-1 Vat Orange 9 molecular structure lightbox
CAS RN: 128-70-1

Vat Orange 9

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250910 10g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS128-70-1
  • Purity/Analytical Methods: >99.0%
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128-70-1 / pyranthrene-8,16-dione

Standard CAS: 128-70-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
128-70-1
Multi CAS
No
Molecular Formula
C30H14O2
Molecular Weight
406.400000
Exact Mass
406.099380
SMILES
C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87
InChI
InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H
InChIKey
LLBIOIRWAYBCKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
30
H-bond acceptors
2
Molar refractivity
135.08
TPSA
34.14

LogP / Solubility

WLOGP
6.79
MLOGP
6
XLogP3
7.3
Consensus LogP
6.7
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

GHS Hazard Statements
H413 (78%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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