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CAS 789-89-9 3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-propenal molecular structure lightbox
CAS RN: 789-89-9

3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-propenal

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260107 100mg In stock Shanghai Inquiry
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789-89-9 / 3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enal

3-[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]-2-PROPENAL | SCHEMBL9228323 | AKOS017883395

Standard CAS: 789-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
789-89-9
Multi CAS
Yes
Molecular Formula
C17H24O2
Molecular Weight
260.400000
Exact Mass
260.177630
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=CC=O
InChI
InChI=1S/C17H24O2/c1-16(2,3)13-10-12(8-7-9-18)11-14(15(13)19)17(4,5)6/h7-11,19H,1-6H3
InChIKey
PEJOWYPEAWNWJV-UHFFFAOYSA-N
Synonyms
3-[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]-2-PROPENAL SCHEMBL9228323 AKOS017883395 H59794 3-(3,5-di-tert-butyl-4-hydroxyphenyl)acrylaldehyde

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.6
TPSA
37.3

LogP / Solubility

WLOGP
4.2
MLOGP
3.7
XLogP3
4.8
Consensus LogP
4.23
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.33

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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