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CAS 55490-87-4 (9-ANTHRYLMETHYLENE)MALONONITRILE molecular structure lightbox
CAS RN: 55490-87-4

(9-ANTHRYLMETHYLENE)MALONONITRILE

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260522 1g In stock Inquiry
Batchno.20250101 250mg In stock Inquiry
Batchno.20250310 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251107 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS55490-87-4
  • Purity/Analytical Methods: >99.0%
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55490-87-4 / 2-(anthracen-9-ylmethylidene)propanedinitrile

Standard CAS: 55490-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55490-87-4
Multi CAS
No
Molecular Formula
C18H10N2
Molecular Weight
254.300000
Exact Mass
254.084398
InChI
InChI=1S/C18H10N2/c19-11-13(12-20)9-18-16-7-3-1-5-14(16)10-15-6-2-4-8-17(15)18/h1-10H
InChIKey
RDMANBWYQHJIFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
80.66
TPSA
47.58

LogP / Solubility

WLOGP
4.42
MLOGP
3.9
XLogP3
4.8
Consensus LogP
4.37
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
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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