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CAS 1211539-36-4 Methyl 4-chloro-6-(trifluoroMethyl)nicotinate molecular structure lightbox
CAS RN: 1211539-36-4

Methyl 4-chloro-6-(trifluoroMethyl)nicotinate

  • Product code: SSC-022722
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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: ＞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 1211539-36-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1211539-36-4 / methyl 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 4-chloro-6-(trifluoromethyl)nicotinate | RefChem:816352 | 812-206-5

Standard CAS: 1211539-36-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211539-36-4
Multi CAS
No
Molecular Formula
C8H5ClF3NO2
Molecular Weight
239.580000
Exact Mass
238.996091
SMILES
COC(=O)C1=CN=C(C=C1Cl)C(F)(F)F
InChI
InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-3-13-6(2-5(4)9)8(10,11)12/h2-3H,1H3
InChIKey
JRWLVIZDSQIWTD-UHFFFAOYSA-N
Synonyms
methyl 4-chloro-6-(trifluoromethyl)nicotinate RefChem:816352 812-206-5 Methyl 4-chloro-6-(trifluoromethyl)pyridine-3-carboxylate MFCD18258301

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.59
TPSA
39.19

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.3
Consensus LogP
2.36
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.38

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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