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CAS 1188045-69-3 2-Bromo-6-methoxy-4-methylbenzothiazole molecular structure lightbox
CAS RN: 1188045-69-3

2-Bromo-6-methoxy-4-methylbenzothiazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1188045-69-3
  • Purity/Analytical Methods: >99.0%
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1188045-69-3 / 2-bromo-6-methoxy-4-methyl-1,3-benzothiazole

2-BROMO-6-METHOXY-4-METHYLBENZOTHIAZOLE | 2-Bromo-6-methoxy-4-methylbenzo[d]thiazole | SCHEMBL19782939

Standard CAS: 1188045-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1188045-69-3
Multi CAS
No
Molecular Formula
C9H8BrNOS
Molecular Weight
258.140000
Exact Mass
256.951000
SMILES
CC1=CC(=CC2=C1N=C(S2)Br)OC
InChI
InChI=1S/C9H8BrNOS/c1-5-3-6(12-2)4-7-8(5)11-9(10)13-7/h3-4H,1-2H3
InChIKey
OWWHABGGUOKGSO-UHFFFAOYSA-N
Synonyms
2-BROMO-6-METHOXY-4-METHYLBENZOTHIAZOLE 2-Bromo-6-methoxy-4-methylbenzo[d]thiazole SCHEMBL19782939 VT1396 CS-0452972

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.61
TPSA
22.12

LogP / Solubility

WLOGP
3.38
MLOGP
2.98
XLogP3
3.7
Consensus LogP
3.35
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.11
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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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