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CAS 1487-82-7 2,5-Dimethyl-7,7,8,8-tetracyanoquinodimethane molecular structure lightbox
CAS RN: 1487-82-7

2,5-Dimethyl-7,7,8,8-tetracyanoquinodimethane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 100mg Out of stock 8-10 business days Inquiry
  • Product code: ICTD2021
  • Purity/Analytical Methods: >98.0%(N)
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1487-82-7 / 2-[4-(dicyanomethylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

Standard CAS: 1487-82-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1487-82-7
Multi CAS
No
Molecular Formula
C14H8N4
Molecular Weight
232.240000
Exact Mass
232.074896
SMILES
CC1=CC(=C(C#N)C#N)C(=CC1=C(C#N)C#N)C
InChI
InChI=1S/C14H8N4/c1-9-3-14(12(7-17)8-18)10(2)4-13(9)11(5-15)6-16/h3-4H,1-2H3
InChIKey
DFJXWQJAMNCPII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
4
Molar refractivity
64.43
TPSA
95.16

LogP / Solubility

WLOGP
0.7
MLOGP
0.62
XLogP3
0.8
Consensus LogP
0.71
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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