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CAS 153759-59-2 5-(tert-butyl)-4-hydroxyisophthalaldehyde molecular structure lightbox
CAS RN: 153759-59-2

5-(tert-butyl)-4-hydroxyisophthalaldehyde

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250324 1g In stock Shanghai Inquiry
Batchno.20250522 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINT887475
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153759-59-2 / 5-tert-butyl-4-hydroxybenzene-1,3-dicarbaldehyde

Standard CAS: 153759-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153759-59-2
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C=O)C=O
InChI
InChI=1S/C12H14O3/c1-12(2,3)10-5-8(6-13)4-9(7-14)11(10)15/h4-7,15H,1-3H3
InChIKey
LGWDKUHSQODBHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.58
TPSA
54.37

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.7
Consensus LogP
2.35
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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