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CAS 1110782-41-6 6-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid molecular structure lightbox
CAS RN: 1110782-41-6

6-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid

  • Product code: SSC-011956
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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: 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 1110782-41-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1110782-41-6 / 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid

6-Chloro-5-(trifluoromethyl)nicotinic acid | 6-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid | MFCD11848376

Standard CAS: 1110782-41-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1110782-41-6
Multi CAS
Yes
Molecular Formula
C7H3ClF3NO2
Molecular Weight
225.550000
Exact Mass
224.980441
SMILES
C1=C(C=NC(=C1C(F)(F)F)Cl)C(=O)O
InChI
InChI=1S/C7H3ClF3NO2/c8-5-4(7(9,10)11)1-3(2-12-5)6(13)14/h1-2H,(H,13,14)
InChIKey
RAJGXNMAMRWLQG-UHFFFAOYSA-N
Synonyms
6-Chloro-5-(trifluoromethyl)nicotinic acid 6-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid MFCD11848376 2-Chloro-3-(trifluoromethyl)pyridine-5-carboxylic acid 6-Chloro-5-(trifluoromethyl)nicotinicacid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.21
TPSA
50.19

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-2.35

Drug-likeness / Medicinal Chemistry

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

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