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CAS 742076-06-8 1-(4-PIPERIDINYL)-2-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE molecular structure lightbox
CAS RN: 742076-06-8

1-(4-PIPERIDINYL)-2-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE

  • Product code: SSC-183655
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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, 5g
  • 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 742076-06-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

742076-06-8 / 1-piperidin-4-yl-2-(trifluoromethyl)benzimidazole

Standard CAS: 742076-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
742076-06-8
Multi CAS
No
Molecular Formula
C13F3H14N3
Molecular Weight
269.270000
Exact Mass
269.113982
InChI
InChI=1S/C13H14F3N3/c14-13(15,16)12-18-10-3-1-2-4-11(10)19(12)9-5-7-17-8-6-9/h1-4,9,17H,5-8H2
InChIKey
VNANKKHTFBNUCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.88
TPSA
29.85

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
2.4
Consensus LogP
2.67
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

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