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CAS 2541-69-7 7-Methylbenz[a]anthracene molecular structure lightbox
CAS RN: 2541-69-7

7-Methylbenz[a]anthracene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260207 100mg In stock Shanghai Inquiry
  • Product code: ICTM0248
  • Purity/Analytical Methods: >97.0%(GC)
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2541-69-7 / 7-methylbenzo[a]anthracene

Standard CAS: 2541-69-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2541-69-7
Multi CAS
No
Molecular Formula
C19H14
Molecular Weight
242.300000
Exact Mass
242.109550
SMILES
CC1=C2C=CC3=CC=CC=C3C2=CC4=CC=CC=C14
InChI
InChI=1S/C19H14/c1-13-16-8-4-3-7-15(16)12-19-17(13)11-10-14-6-2-5-9-18(14)19/h2-12H,1H3
InChIKey
DIIFUCUPDHMNIV-UHFFFAOYSA-N

Physical Properties

Melting Point
141 °C
Physical Description
Solid
Appearance
Yellow plates from alcohol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
18
Fraction Csp3
0.05
Molar refractivity
83.7
TPSA
0.0000

LogP / Solubility

WLOGP
5.45
MLOGP
4.81
XLogP3
6.3
Consensus LogP
5.52
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
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)
-0.33

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
2

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