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CAS 213381-88-5 4-(4-tert-butylphenyl)-2-Methylindene molecular structure lightbox
CAS RN: 213381-88-5

4-(4-tert-butylphenyl)-2-Methylindene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250318 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Hebei 5-7 business days Inquiry
  • Product code: starshine_CAS213381-88-5
  • Purity/Analytical Methods: >99.0%
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213381-88-5 / 4-(4-tert-butylphenyl)-2-methyl-1H-indene

Standard CAS: 213381-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213381-88-5
Multi CAS
No
Molecular Formula
C20H22
Molecular Weight
262.400000
Exact Mass
262.172151
SMILES
CC1=CC2=C(C1)C=CC=C2C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C20H22/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4/h5-11,13H,12H2,1-4H3
InChIKey
FUDWOKXLGOJFFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
1
Molar refractivity
87.93
TPSA
0.0000

LogP / Solubility

WLOGP
5.61
MLOGP
4.94
XLogP3
5.9
Consensus LogP
5.48
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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