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CAS 106392-48-7 2-Propenamide, 2-cyano-3-(4-hydroxy-3,5-bis(1-methylethyl)phenyl)- molecular structure lightbox
CAS RN: 106392-48-7

2-Propenamide, 2-cyano-3-(4-hydroxy-3,5-bis(1-methylethyl)phenyl)-

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6 package records5 with current stock2 grade groups
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Batchno.20251123 5mg / 10mg / 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
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Batchno.20250910 50mg In stock Shanghai Inquiry
Batchno.20251119 5mg In stock Shanghai, Wuhan Inquiry
  • Product code: starshine_CAS106392-48-7
  • Purity/Analytical Methods: >99.0%
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106392-48-7 / (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide

RefChem:910236 | 2-Propenamide, 2-cyano-3-(4-hydroxy-3,5-bis(1-methylethyl)phenyl)- | MFCD31544351

Standard CAS: 106392-48-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106392-48-7
Multi CAS
Yes
Molecular Formula
C16H20N2O2
Molecular Weight
272.340000
Exact Mass
272.152478
SMILES
CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C16H20N2O2/c1-9(2)13-6-11(5-12(8-17)16(18)20)7-14(10(3)4)15(13)19/h5-7,9-10,19H,1-4H3,(H2,18,20)/b12-5+
InChIKey
HMLQHJRJKQDTKW-LFYBBSHMSA-N
Synonyms
RefChem:910236 2-Propenamide, 2-cyano-3-(4-hydroxy-3,5-bis(1-methylethyl)phenyl)- MFCD31544351 AC-38092 2-cyano-3-(4-hydroxy-3,5-diisopropyl-phenyl)prop-2-enamide

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
79.07
TPSA
87.11

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
3
Consensus LogP
2.9
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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