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CAS 1188226-62-1 JJ641 molecular structure lightbox
CAS RN: 1188226-62-1

JJ641

  • Product code: SSC-019016
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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: 5g
  • 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 1188226-62-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1188226-62-1 / 2,6-dibromo-4-fluoro-1,3-benzothiazole

2,6-dibromo-4-fluorobenzo[d]thiazole | 2,6-dibromo-4-fluoro-1,3-benzothiazole | Benzothiazole, 2,6-dibromo-4-fluoro-

Standard CAS: 1188226-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1188226-62-1
Multi CAS
No
Molecular Formula
C7H2Br2FNS
Molecular Weight
310.970000
Exact Mass
310.823820
SMILES
C1=C(C=C2C(=C1F)N=C(S2)Br)Br
InChI
InChI=1S/C7H2Br2FNS/c8-3-1-4(10)6-5(2-3)12-7(9)11-6/h1-2H
InChIKey
DJCDJILEBWTXIQ-UHFFFAOYSA-N
Synonyms
2,6-dibromo-4-fluorobenzo[d]thiazole 2,6-dibromo-4-fluoro-1,3-benzothiazole Benzothiazole, 2,6-dibromo-4-fluoro- 2,6-dibromo-4-fluorobenzothiazole MFCD09748620

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
Molar refractivity
54.98
TPSA
12.89

LogP / Solubility

WLOGP
3.96
MLOGP
3.5
XLogP3
4.2
Consensus LogP
3.89
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

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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