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CAS 1951439-95-4 5-sec-butyl-1,3-di-tert-butyl-2-methoxybenzene molecular structure lightbox
CAS RN: 1951439-95-4

5-sec-butyl-1,3-di-tert-butyl-2-methoxybenzene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1951439-95-4
  • Purity/Analytical Methods: >99.0%
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1951439-95-4 / 5-butan-2-yl-1,3-ditert-butyl-2-methoxybenzene

Standard CAS: 1951439-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951439-95-4
Multi CAS
No
Molecular Formula
C19H32O
Molecular Weight
276.500000
Exact Mass
276.245316
SMILES
CCC(C)C1=CC(=C(C(=C1)C(C)(C)C)OC)C(C)(C)C
InChI
InChI=1S/C19H32O/c1-10-13(2)14-11-15(18(3,4)5)17(20-9)16(12-14)19(6,7)8/h11-13H,10H2,1-9H3
InChIKey
QQPMLXCCQIYYCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
89.1
TPSA
9.23

LogP / Solubility

WLOGP
5.8
MLOGP
5.12
XLogP3
6.9
Consensus LogP
5.94
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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