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CAS 1036990-42-7 2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1036990-42-7

2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINACOL ESTER

  • Product code: SSC-005284
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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: 1g, 0.1g, 0.25g, 5g, 10g
  • Available purity: ≥97%
  • Inventory rows with stock: 6
  • 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 1036990-42-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 2 In Stock Hong Kong Inquiry
1g ≥97% 2 In Stock Hong Kong Inquiry
0.1g -- 1 In Stock Shanghai Inquiry
0.1g ≥97% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Shanghai Inquiry
0.25g ≥97% 1 In Stock Shenzhen Inquiry
5g -- 0 Out of Stock Hong Kong Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry
10g -- 0 Out of Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Shenzhen Inquiry

1036990-42-7 / 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine

2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol ester | RefChem:462594 | 695-959-0

Standard CAS: 1036990-42-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1036990-42-7
Multi CAS
Yes
Molecular Formula
C12H15BF3NO2
Molecular Weight
273.060000
Exact Mass
273.114793
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC=C2)C(F)(F)F
InChI
InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-5-6-17-9(7-8)12(14,15)16/h5-7H,1-4H3
InChIKey
CUQOVOZIDNPNHO-UHFFFAOYSA-N
Synonyms
2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol ester RefChem:462594 695-959-0 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine 2-(Trifluoromethyl)pyridine-4-boronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.96
TPSA
31.35

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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