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CAS 6374-87-4 2-(CHLOROMETHYL)ANTHRAQUINONE molecular structure lightbox
CAS RN: 6374-87-4

2-(CHLOROMETHYL)ANTHRAQUINONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250901 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS6374-87-4
  • Purity/Analytical Methods: >99.0%
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6374-87-4 / 2-(chloromethyl)anthracene-9,10-dione

Standard CAS: 6374-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6374-87-4
Multi CAS
No
Molecular Formula
C15H9CLO2
Molecular Weight
256.680000
Exact Mass
256.029107
InChI
InChI=1S/C15H9ClO2/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7H,8H2
InChIKey
NVUYDKYMEMGYFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
69.31
TPSA
34.14

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
4
Consensus LogP
3.34
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
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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