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CAS 499770-85-3 6-(BROMOMETHYL)-1,3-BENZOTHIAZOLE molecular structure lightbox
CAS RN: 499770-85-3

6-(BROMOMETHYL)-1,3-BENZOTHIAZOLE

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260402 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250328 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20251115 250mg In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20251221 5g Out of stock Inquiry
  • Product code: starshine_CAS499770-85-3
  • Purity/Analytical Methods: >99.0%
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499770-85-3 / 6-(bromomethyl)-1,3-benzothiazole

Standard CAS: 499770-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
499770-85-3
Multi CAS
No
Molecular Formula
BC8H6RnS
Molecular Weight
228.110000
Exact Mass
226.940430
InChI
InChI=1S/C8H6BrNS/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,4H2
InChIKey
DQTJVIFWIQJUQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.25
TPSA
12.89

LogP / Solubility

WLOGP
3.19
MLOGP
2.81
XLogP3
2.6
Consensus LogP
2.87
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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