CAS RN: 56-49-5
3-Methylcholanthrene solution, 100 ng/μL in acetonitrile
Product Availability
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5 package records4 with current stock3 grade groups
- Product code: LINM812747
56-49-5 / 3-methyl-1,2-dihydrobenzo[j]aceanthrylene
Basic Information
CAS
56-49-5
Multi CAS
Yes
Molecular Formula
C21H16
Molecular Weight
268.400000
Exact Mass
268.125201
InChI
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
InChIKey
PPQNQXQZIWHJRB-UHFFFAOYSA-N
Physical Properties
Melting Point
354 to 356 °F (NTP, 1992)
178 °C
Boiling Point
536 °F at 80 mmHg (NTP, 1992)
280 °C at 80 mm Hg
Density
1.28 at 68 °F (NTP, 1992) - Denser than water; will sink
1.28 g/cu cm at 20 °C
Physical Description
3-methylcholanthrene appears as yellow crystals or solid. (NTP, 1992)
Pale yellow solid; [Merck Index] Faintly yellow fine crystals
Appearance
Yellow needles from benzene
Yellow crystals
Pale yellow, slender prisms from benzene plus ether
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
18
Fraction Csp3
0.14
Molar refractivity
91.11
TPSA
0.0000
LogP / Solubility
WLOGP
5.55
MLOGP
4.9
XLogP3
6.4
Consensus LogP
5.62
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
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)
-0.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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