[email protected]
CAS 5791-00-4 6-Chloro-2-methyl-2H-1,4-benzoxazin-3(4H)-one molecular structure lightbox
CAS RN: 5791-00-4

6-Chloro-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250213 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-166117
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5791-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry

5791-00-4 / 6-chloro-2-methyl-4H-1,4-benzoxazin-3-one

Standard CAS: 5791-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5791-00-4
Multi CAS
No
Molecular Formula
C9H8CLNO2
Molecular Weight
197.620000
Exact Mass
197.024356
InChI
InChI=1S/C9H8ClNO2/c1-5-9(12)11-7-4-6(10)2-3-8(7)13-5/h2-5H,1H3,(H,11,12)
InChIKey
MGOCBXKZDZRPMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.17
TPSA
38.33

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.9
Consensus LogP
1.92
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us