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CAS 2826-28-0 ((4-(DIMETHYLAMINO)PHENYL)METHYLENE)METHANE-1,1-DICARBONITRILE molecular structure lightbox
CAS RN: 2826-28-0

((4-(DIMETHYLAMINO)PHENYL)METHYLENE)METHANE-1,1-DICARBONITRILE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250102 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2826-28-0
  • Purity/Analytical Methods: >99.0%
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2826-28-0 / 2-[[4-(dimethylamino)phenyl]methylidene]propanedinitrile

Standard CAS: 2826-28-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2826-28-0
Multi CAS
Yes
Molecular Formula
C12H11N3
Molecular Weight
197.240000
Exact Mass
197.095297
InChI
InChI=1S/C12H11N3/c1-15(2)12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,1-2H3
InChIKey
IYNONQVNLZATDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.97
TPSA
50.82

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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