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CAS 1211539-56-8 2-Chloro-3-(trifluoromethyl)isonicotinaldehyde molecular structure lightbox
CAS RN: 1211539-56-8

2-Chloro-3-(trifluoromethyl)isonicotinaldehyde

  • Product code: SSC-022723
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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: 0.1g
  • 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 1211539-56-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1211539-56-8 / 2-chloro-3-(trifluoromethyl)pyridine-4-carbaldehyde

2-CHLORO-3-(TRIFLUOROMETHYL)ISONICOTINALDEHYDE | 2-CHLORO-3-(TRIFLUOROMETHYL)PYRIDINE-4-CARBALDEHYDE | MFCD16610709

Standard CAS: 1211539-56-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211539-56-8
Multi CAS
No
Molecular Formula
C7H3ClF3NO
Molecular Weight
209.550000
Exact Mass
208.985526
SMILES
C1=CN=C(C(=C1C=O)C(F)(F)F)Cl
InChI
InChI=1S/C7H3ClF3NO/c8-6-5(7(9,10)11)4(3-13)1-2-12-6/h1-3H
InChIKey
WEGGONOXDIMXRZ-UHFFFAOYSA-N
Synonyms
2-CHLORO-3-(TRIFLUOROMETHYL)ISONICOTINALDEHYDE 2-CHLORO-3-(TRIFLUOROMETHYL)PYRIDINE-4-CARBALDEHYDE MFCD16610709 SCHEMBL17506332 AB71262

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.64
TPSA
29.96

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2.2
Consensus LogP
2.34
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-2.18

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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