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CAS 110704-49-9 5-BROMO-2-(CHLOROMETHYL)-1,3-BENZOTHIAZOLE molecular structure lightbox
CAS RN: 110704-49-9

5-BROMO-2-(CHLOROMETHYL)-1,3-BENZOTHIAZOLE

  • Product code: SSC-011674
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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 110704-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

110704-49-9 / 5-bromo-2-(chloromethyl)-1,3-benzothiazole

5-Bromo-2-(chloromethyl)benzo[d]thiazole | 5-BROMO-2-(CHLOROMETHYL)-1,3-BENZOTHIAZOLE | SCHEMBL9675635

Standard CAS: 110704-49-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110704-49-9
Multi CAS
No
Molecular Formula
C8H5BrClNS
Molecular Weight
262.550000
Exact Mass
260.901460
SMILES
C1=CC2=C(C=C1Br)N=C(S2)CCl
InChI
InChI=1S/C8H5BrClNS/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4H2
InChIKey
XKSOYDLJFUNDMD-UHFFFAOYSA-N
Synonyms
5-Bromo-2-(chloromethyl)benzo[d]thiazole 5-BROMO-2-(CHLOROMETHYL)-1,3-BENZOTHIAZOLE SCHEMBL9675635 DTXSID30557375 MFCD11217371

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.88
TPSA
12.89

LogP / Solubility

WLOGP
3.8
MLOGP
3.35
XLogP3
3.5
Consensus LogP
3.55
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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