[email protected]
CAS 13782-40-6 alpha-Acetoxy-(3,4-dimethoxyphenyl)acetonitrile molecular structure lightbox
CAS RN: 13782-40-6

alpha-Acetoxy-(3,4-dimethoxyphenyl)acetonitrile

  • Product code: SSC-047435
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13782-40-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

13782-40-6 / [cyano-(3,4-dimethoxyphenyl)methyl] acetate

Standard CAS: 13782-40-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13782-40-6
Multi CAS
No
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
SMILES
CC(=O)OC(C#N)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C12H13NO4/c1-8(14)17-12(7-13)9-4-5-10(15-2)11(6-9)16-3/h4-6,12H,1-3H3
InChIKey
LKNCDGJBTFTWRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
59.67
TPSA
68.55

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.5
Consensus LogP
1.65
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us