CAS RN: 4985-70-0
1-CHLOROANTHRACENE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS4985-70-0
- Purity/Analytical Methods: >99.0%
4985-70-0 / 1-chloroanthracene
Basic Information
CAS
4985-70-0
Multi CAS
No
Molecular Formula
C14H9CL
Molecular Weight
212.670000
Exact Mass
212.039278
InChI
InChI=1S/C14H9Cl/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H
InChIKey
SRIHSAFSOOUEGL-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
14
Molar refractivity
66.46
TPSA
0.0000
LogP / Solubility
WLOGP
4.65
MLOGP
4.09
XLogP3
5.5
Consensus LogP
4.75
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.72
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
1.5
