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CAS 1195774-88-9 1H-BenziMidazole, 2-ethyl-6-fluoro- molecular structure lightbox
CAS RN: 1195774-88-9

1H-BenziMidazole, 2-ethyl-6-fluoro-

  • Product code: SSC-020113
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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 1195774-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1195774-88-9 / 2-ethyl-6-fluoro-1H-benzimidazole

2-ethyl-6-fluoro-1H-benzimidazole | 1H-Benzimidazole, 2-ethyl-6-fluoro- | SCHEMBL8417202

Standard CAS: 1195774-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195774-88-9
Multi CAS
No
Molecular Formula
C9H9FN2
Molecular Weight
164.180000
Exact Mass
164.074976
SMILES
CCC1=NC2=C(N1)C=C(C=C2)F
InChI
InChI=1S/C9H9FN2/c1-2-9-11-7-4-3-6(10)5-8(7)12-9/h3-5H,2H2,1H3,(H,11,12)
InChIKey
CIVXQEHQUVADKX-UHFFFAOYSA-N
Synonyms
2-ethyl-6-fluoro-1H-benzimidazole 1H-Benzimidazole, 2-ethyl-6-fluoro- SCHEMBL8417202 2-Ethyl-6-fluorobenzimidazole SCHEMBL10271748

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.43
TPSA
28.68

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.9
Consensus LogP
2.38
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

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

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