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CAS 70988-04-4 3-(3′,5′-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE molecular structure lightbox
CAS RN: 70988-04-4

3-(3′,5′-DIMETHOXYPHENYL)-3-OXOPROPANENITRILE

  • Product code: SSC-180676
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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
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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 70988-04-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

70988-04-4 / 3-(3,5-dimethoxyphenyl)-3-oxopropanenitrile

Standard CAS: 70988-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70988-04-4
Multi CAS
No
Molecular Formula
C11H11NO3
Molecular Weight
205.210000
Exact Mass
205.073893
InChI
InChI=1S/C11H11NO3/c1-14-9-5-8(11(13)3-4-12)6-10(7-9)15-2/h5-7H,3H2,1-2H3
InChIKey
LKMXJVUYRSDTPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
54.11
TPSA
59.32

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.4
Consensus LogP
1.59
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-2.69

Drug-likeness / Medicinal Chemistry

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

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