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CAS 1233243-98-5 2-Amino-6-(trifluoromethyl)pyridine-5-carbonitrile molecular structure lightbox
CAS RN: 1233243-98-5

2-Amino-6-(trifluoromethyl)pyridine-5-carbonitrile

  • Product code: SSC-026977
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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: 0.25g
  • 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 1233243-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1233243-98-5 / 6-amino-2-(trifluoromethyl)pyridine-3-carbonitrile

Standard CAS: 1233243-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233243-98-5
Multi CAS
No
Molecular Formula
C7H4F3N3
Molecular Weight
187.120000
Exact Mass
187.035732
SMILES
C1=CC(=NC(=C1C#N)C(F)(F)F)N
InChI
InChI=1S/C7H4F3N3/c8-7(9,10)6-4(3-11)1-2-5(12)13-6/h1-2H,(H2,12,13)
InChIKey
BMYXOZOHXHVIJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.37
TPSA
62.7

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.1
Consensus LogP
1.34
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
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)
-2.76

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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