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CAS 1823933-64-7 1,2-Benzisothiazole-6-carboxylic acid, 3-chloro-, methyl ester molecular structure lightbox
CAS RN: 1823933-64-7

1,2-Benzisothiazole-6-carboxylic acid, 3-chloro-, methyl ester

  • Product code: SSC-084021
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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: ≥95%
  • Inventory rows with stock: 3
  • 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 1823933-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Hong Kong Inquiry

1823933-64-7 / methyl 3-chloro-1,2-benzothiazole-6-carboxylate

Standard CAS: 1823933-64-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823933-64-7
Multi CAS
No
Molecular Formula
C9H6ClNO2S
Molecular Weight
227.670000
Exact Mass
226.980777
SMILES
COC(=O)C1=CC2=C(C=C1)C(=NS2)Cl
InChI
InChI=1S/C9H6ClNO2S/c1-13-9(12)5-2-3-6-7(4-5)14-11-8(6)10/h2-4H,1H3
InChIKey
PARMHVMDAVPNBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
55.97
TPSA
39.19

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
3.1
Consensus LogP
2.75
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.17

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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