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CAS 99586-31-9 CHEMBRDG-BB 4010237 molecular structure lightbox
CAS RN: 99586-31-9

CHEMBRDG-BB 4010237

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260119 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20260420 250mg In stock Shanghai Inquiry
Batchno.20260405 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20250115 25g In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250309 5g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
  • Product code: SSC-213259
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 99586-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

99586-31-9 / 2-(3-bromophenyl)-1,3-benzoxazole

Standard CAS: 99586-31-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99586-31-9
Multi CAS
Yes
Molecular Formula
BC13H8ORn
Molecular Weight
274.110000
Exact Mass
272.978930
InChI
InChI=1S/C13H8BrNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
InChIKey
KHEXVASQRAJENK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
67.15
TPSA
26.03

LogP / Solubility

WLOGP
4.26
MLOGP
3.76
XLogP3
4.1
Consensus LogP
4.04
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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