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CAS 1315692-91-1 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline molecular structure lightbox
CAS RN: 1315692-91-1

2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

  • Product code: SSC-038756
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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
  • 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 1315692-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry

1315692-91-1 / 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Standard CAS: 1315692-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1315692-91-1
Multi CAS
No
Molecular Formula
C12H16BF2NO2
Molecular Weight
255.070000
Exact Mass
255.124215
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=C(C=C2)F)N)F
InChI
InChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(14)10(16)9(7)15/h5-6H,16H2,1-4H3
InChIKey
MQGLBRAIKSVSIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.49
TPSA
44.48

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.85
Consensus LogP
1.78
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

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

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