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CAS 112146-10-8 4-BROMO-2-METHYLBENZOTHIAZOLE molecular structure lightbox
CAS RN: 112146-10-8

4-BROMO-2-METHYLBENZOTHIAZOLE

  • Product code: SSC-012614
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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: ＞97%
  • 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 112146-10-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

112146-10-8 / 4-bromo-2-methyl-1,3-benzothiazole

4-Bromo-2-methylbenzo[d]thiazole | 4-BROMO-2-METHYLBENZOTHIAZOLE | 4-bromo-2-methyl-1,3-benzothiazole

Standard CAS: 112146-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112146-10-8
Multi CAS
No
Molecular Formula
C8H6BrNS
Molecular Weight
228.110000
Exact Mass
226.940430
SMILES
CC1=NC2=C(S1)C=CC=C2Br
InChI
InChI=1S/C8H6BrNS/c1-5-10-8-6(9)3-2-4-7(8)11-5/h2-4H,1H3
InChIKey
MTCUHGRDTIORBI-UHFFFAOYSA-N
Synonyms
4-Bromo-2-methylbenzo[d]thiazole 4-BROMO-2-METHYLBENZOTHIAZOLE 4-bromo-2-methyl-1,3-benzothiazole MFCD11217352 Benzothiazole, 4-bromo-2-methyl-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
52.06
TPSA
12.89

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.72

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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