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CAS 1256256-02-6 (5-FLUORO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)BORONIC ACID PINACOL ESTER molecular structure lightbox
CAS RN: 1256256-02-6

(5-FLUORO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)BORONIC ACID PINACOL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1256256-02-6
  • Purity/Analytical Methods: >99.0%
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1256256-02-6 / 5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

Standard CAS: 1256256-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256256-02-6
Multi CAS
No
Molecular Formula
C14H19BFNO3
Molecular Weight
279.120000
Exact Mass
279.144202
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C3=C(C=C2)OCCN3)F
InChI
InChI=1S/C14H19BFNO3/c1-13(2)14(3,4)20-15(19-13)9-5-6-10-12(11(9)16)17-7-8-18-10/h5-6,17H,7-8H2,1-4H3
InChIKey
SBCZBFAYFYFIBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.1
TPSA
39.72

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
1.93
Consensus LogP
1.86
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

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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