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CAS 110722-47-9 2-(BROMOMETHYL)-6-METHYLBENZOTHIAZOLE molecular structure lightbox
CAS RN: 110722-47-9

2-(BROMOMETHYL)-6-METHYLBENZOTHIAZOLE

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS110722-47-9
  • Purity/Analytical Methods: >99.0%
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110722-47-9 / 2-(bromomethyl)-6-methyl-1,3-benzothiazole

2-(Bromomethyl)-6-methyl-1,3-benzothiazole | 2-(BROMOMETHYL)-6-METHYLBENZOTHIAZOLE | SCHEMBL15086785

Standard CAS: 110722-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110722-47-9
Multi CAS
No
Molecular Formula
C9H8BrNS
Molecular Weight
242.140000
Exact Mass
240.956080
SMILES
CC1=CC2=C(C=C1)N=C(S2)CBr
InChI
InChI=1S/C9H8BrNS/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3
InChIKey
JMQNWJRZADSZKL-UHFFFAOYSA-N
Synonyms
2-(Bromomethyl)-6-methyl-1,3-benzothiazole 2-(BROMOMETHYL)-6-METHYLBENZOTHIAZOLE SCHEMBL15086785 DTXSID30564281

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.99
TPSA
12.89

LogP / Solubility

WLOGP
3.5
MLOGP
3.08
XLogP3
3.3
Consensus LogP
3.29
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-1.71

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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