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CAS 110704-19-3 Benzothiazole, 5-chloro-2-(chloromethyl)- (9CI) molecular structure lightbox
CAS RN: 110704-19-3

Benzothiazole, 5-chloro-2-(chloromethyl)- (9CI)

  • Product code: SSC-011670
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 110704-19-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

110704-19-3 / 5-chloro-2-(chloromethyl)-1,3-benzothiazole

5-chloro-2-(chloromethyl)-1,3-benzothiazole | DTXSID40445057 | RefChem:302337

Standard CAS: 110704-19-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110704-19-3
Multi CAS
Yes
Molecular Formula
C8H5Cl2NS
Molecular Weight
218.100000
Exact Mass
216.951976
SMILES
C1=CC2=C(C=C1Cl)N=C(S2)CCl
InChI
InChI=1S/C8H5Cl2NS/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2
InChIKey
LNZBRKLHATUCPG-UHFFFAOYSA-N
Synonyms
5-chloro-2-(chloromethyl)-1,3-benzothiazole DTXSID40445057 RefChem:302337 DTXCID10395878 5-Chloro-2-(chloromethyl)benzo[d]thiazole

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
54.19
TPSA
12.89

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
3.4
Consensus LogP
3.45
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.01
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)
-1.43

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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