[email protected]
CAS 23023-16-7 2-(3,4-DIMETHOXYPHENYL)-2-METHYLPROPANENITRILE molecular structure lightbox
CAS RN: 23023-16-7

2-(3,4-DIMETHOXYPHENYL)-2-METHYLPROPANENITRILE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250831 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS23023-16-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

23023-16-7 / 2-(3,4-dimethoxyphenyl)-2-methylpropanenitrile

Standard CAS: 23023-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23023-16-7
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
CC(C)(C#N)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C12H15NO2/c1-12(2,8-13)9-5-6-10(14-3)11(7-9)15-4/h5-7H,1-4H3
InChIKey
OEWDSMNBHDNSTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
58.19
TPSA
42.25

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.19

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us