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CAS 1638624-76-6 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenol molecular structure lightbox
CAS RN: 1638624-76-6

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenol

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260430 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251130 10g In stock Shanghai Inquiry
Batchno.20251012 1g In stock Shanghai, Chengdu Inquiry
Batchno.20251023 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250718 5g In stock Shanghai, Chengdu Inquiry
  • Product code: SSC-071244
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >98%
  • 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 1638624-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >98% 1 In Stock Beijing Inquiry
0.25g >98% 1 In Stock Hong Kong Inquiry
1g >98% 1 In Stock Shanghai Inquiry
5g >98% 0 Out of Stock Shenzhen Inquiry

1638624-76-6 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenol

Standard CAS: 1638624-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638624-76-6
Multi CAS
No
Molecular Formula
C13H16BF3O3
Molecular Weight
288.070000
Exact Mass
288.114459
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)C(F)(F)F)O
InChI
InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-6-5-8(7-10(9)18)13(15,16)17/h5-7,18H,1-4H3
InChIKey
KRCYWSJOSUEADP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.82
TPSA
38.69

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.71
Consensus LogP
2.61
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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