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CAS 1255041-73-6 2-(4-(BENZYLOXY)-3,5-DIFLUOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE molecular structure lightbox
CAS RN: 1255041-73-6

2-(4-(BENZYLOXY)-3,5-DIFLUOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 1g / 10g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1255041-73-6
  • Purity/Analytical Methods: >99.0%
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1255041-73-6 / 2-(3,5-difluoro-4-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1255041-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255041-73-6
Multi CAS
No
Molecular Formula
C19H21BF2O3
Molecular Weight
346.200000
Exact Mass
346.155181
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C(=C2)F)OCC3=CC=CC=C3)F
InChI
InChI=1S/C19H21BF2O3/c1-18(2)19(3,4)25-20(24-18)14-10-15(21)17(16(22)11-14)23-12-13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKey
FTEWFEXJHQMYFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
92.85
TPSA
27.69

LogP / Solubility

WLOGP
3.84
MLOGP
3.4
XLogP3
3.84
Consensus LogP
3.69
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

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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