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CAS 2972-80-7 ((3,4-DIMETHOXYPHENYL)METHYLENE)METHANE-1,1-DICARBONITRILE molecular structure lightbox
CAS RN: 2972-80-7

((3,4-DIMETHOXYPHENYL)METHYLENE)METHANE-1,1-DICARBONITRILE

  • Product code: SSC-132828
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2972-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry

2972-80-7 / 2-[(3,4-dimethoxyphenyl)methylidene]propanedinitrile

Standard CAS: 2972-80-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2972-80-7
Multi CAS
Yes
Molecular Formula
C12H10N2O2
Molecular Weight
214.220000
Exact Mass
214.074228
InChI
InChI=1S/C12H10N2O2/c1-15-11-4-3-9(6-12(11)16-2)5-10(7-13)8-14/h3-6H,1-2H3
InChIKey
RENWPBQTHLAKLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
58.75
TPSA
66.04

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
1.6
Consensus LogP
1.87
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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