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CAS 1214373-82-6 3-Bromo-6-(trifluoromethyl)pyridine-2-carboxylic acid molecular structure lightbox
CAS RN: 1214373-82-6

3-Bromo-6-(trifluoromethyl)pyridine-2-carboxylic acid

  • Product code: SSC-023827
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1214373-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 1 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1214373-82-6 / 3-bromo-6-(trifluoromethyl)pyridine-2-carboxylic acid

Standard CAS: 1214373-82-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1214373-82-6
Multi CAS
No
Molecular Formula
C7H3BrF3NO2
Molecular Weight
270.000000
Exact Mass
268.929930
SMILES
C1=CC(=NC(=C1Br)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H3BrF3NO2/c8-3-1-2-4(7(9,10)11)12-5(3)6(13)14/h1-2H,(H,13,14)
InChIKey
KKSLGROYWBGBMH-UHFFFAOYSA-N

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
43.9
TPSA
50.19

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.55

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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