[email protected]
CAS 1221496-98-5 5-Fluoro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 1221496-98-5

5-Fluoro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid Pinacol Ester

  • Product code: SSC-025116
GET A QUOTE
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
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1221496-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Beijing Inquiry

1221496-98-5 / 5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one

Standard CAS: 1221496-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1221496-98-5
Multi CAS
No
Molecular Formula
C14H17BFNO4
Molecular Weight
293.100000
Exact Mass
293.123466
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C3=C(C=C2)OCC(=O)N3)F
InChI
InChI=1S/C14H17BFNO4/c1-13(2)14(3,4)21-15(20-13)8-5-6-9-12(11(8)16)17-10(18)7-19-9/h5-6H,7H2,1-4H3,(H,17,18)
InChIKey
PMFIANTYUNEWNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
76.24
TPSA
56.79

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.46
Consensus LogP
1.4
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.89
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)
-3.47

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
2.5

Customers Also Viewed

Get In Touch

Contact Us