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CAS 58458-11-0 2-AMINO-6-(TRIFLUOROMETHYL)BENZONITRILE molecular structure lightbox
CAS RN: 58458-11-0

2-AMINO-6-(TRIFLUOROMETHYL)BENZONITRILE

  • Product code: SSC-166688
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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: ＞97%
  • 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 58458-11-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

58458-11-0 / 2-amino-6-(trifluoromethyl)benzonitrile

Standard CAS: 58458-11-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58458-11-0
Multi CAS
No
Molecular Formula
C8F3H5N2
Molecular Weight
186.130000
Exact Mass
186.040483
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-3-7(13)5(6)4-12/h1-3H,13H2
InChIKey
HKKKKTUZACXWLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.57
TPSA
49.81

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.4
Consensus LogP
2.15
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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