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CAS 1225069-85-1 Pinaconazole5-[3-(trifluoromethyl) benzamide] phenylboronic acid molecular structure lightbox
CAS RN: 1225069-85-1

Pinaconazole5-[3-(trifluoromethyl) benzamide] phenylboronic acid

  • Product code: SSC-025453
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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: ≥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 1225069-85-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1225069-85-1 / N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide

Standard CAS: 1225069-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225069-85-1
Multi CAS
No
Molecular Formula
C20H21BF3NO3
Molecular Weight
391.200000
Exact Mass
391.156658
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C20H21BF3NO3/c1-18(2)19(3,4)28-21(27-18)15-9-6-10-16(12-15)25-17(26)13-7-5-8-14(11-13)20(22,23)24/h5-12H,1-4H3,(H,25,26)
InChIKey
IUZSQEGKYZLEDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.56
TPSA
47.56

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.26
Consensus LogP
4.1
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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