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CAS 2113866-08-1 6-(trifluoromethyl)quinazoline-4-carbonitrile molecular structure lightbox
CAS RN: 2113866-08-1

6-(trifluoromethyl)quinazoline-4-carbonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260220 100mg Out of stock 15 business days Inquiry
  • Product code: SSC-100947
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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: 1g
  • 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 2113866-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2113866-08-1 / 6-(trifluoromethyl)quinazoline-4-carbonitrile

Standard CAS: 2113866-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2113866-08-1
Multi CAS
No
Molecular Formula
C10H4F3N3
Molecular Weight
223.150000
Exact Mass
223.035732
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=NC=N2)C#N
InChI
InChI=1S/C10H4F3N3/c11-10(12,13)6-1-2-8-7(3-6)9(4-14)16-5-15-8/h1-3,5H
InChIKey
VIPQZQXOJNKGLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
3
Molar refractivity
49.26
TPSA
49.57

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

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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