CAS RN: 1025707-98-5
2,5-Difluoro-6-methylbenzeneboronic acid, pinacol ester
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1025707-98-5
- Purity/Analytical Methods: >99.0%
1025707-98-5 / 2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | 2,5-DIFLUORO-6-METHYLPHENYLBORONIC ACID PINACOL ESTER | 2,5-Difluoro-6-methylbenzeneboronic acid, pinacol ester
Basic Information
CAS
1025707-98-5
Multi CAS
No
Molecular Formula
C13H17BF2O2
Molecular Weight
254.080000
Exact Mass
254.128966
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2C)F)F
InChI
InChI=1S/C13H17BF2O2/c1-8-9(15)6-7-10(16)11(8)14-17-12(2,3)13(4,5)18-14/h6-7H,1-5H3
InChIKey
UDPBNEWJKRXZKS-UHFFFAOYSA-N
Synonyms
2-(3,6-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2,5-DIFLUORO-6-METHYLPHENYLBORONIC ACID PINACOL ESTER
2,5-Difluoro-6-methylbenzeneboronic acid, pinacol ester
MFCD08669571
1,3,2-DIOXABOROLANE, 2-(3,6-DIFLUORO-2-METHYLPHENYL)-4,4,5,5-TETRAMETHYL-
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
66.81
TPSA
18.46
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2.57
Consensus LogP
2.47
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.44
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
Customers Also Viewed
-
2-CYANOPYRIMIDINE-5-BORONIC ACID PINACOL ESTER
- CAS RN: 1025708-31-9
- Product Code: SSC-003824
-
3-Bromo-5-(methoxycarbonyl)benzeneboronic acid pinacol ester
- CAS RN: 1025718-78-8
- Product Code: SSC-003828
-
-
3-(METHOXYCARBONYL)PYRIDINE-5-BORONIC ACID, PINACOL ESTER
- CAS RN: 1025718-91-5
- Product Code: SSC-003830
-
2-(2,5-Dimethylfuran-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- CAS RN: 1025718-96-0
- Product Code: SSC-003831
-
Methyl 5-methyl-4-furancarboxylate-2-boronic acid pinacol ester
- CAS RN: 1025719-05-4
- Product Code: SSC-003833
