CAS RN: 129-40-8
1-chloro-5-nitroanthraquinone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250127 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS129-40-8
- Purity/Analytical Methods: >99.0%
129-40-8 / 1-chloro-5-nitroanthracene-9,10-dione
Basic Information
CAS
129-40-8
Multi CAS
No
Molecular Formula
C14H6ClNO4
Molecular Weight
287.650000
Exact Mass
286.998535
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)Cl
InChI
InChI=1S/C14H6ClNO4/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16(19)20)12(8)14(7)18/h1-6H
InChIKey
VOZLLWQPJJSWPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
71.41
TPSA
77.28
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
3.3
Consensus LogP
3
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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