CAS RN: 1023531-08-9
2-Amino-6-chlorobenzothiazole-4-carboxylic acid methyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260404 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1023531-08-9
- Purity/Analytical Methods: >99.0%
1023531-08-9 / methyl 2-amino-6-chloro-1,3-benzothiazole-4-carboxylate
2-Amino-6-chloro-benzothiazole-4-carboxylic acid methyl ester | methyl 2-amino-6-chloro-1,3-benzothiazole-4-carboxylate | 4-Benzothiazolecarboxylic acid, 2-amino-6-chloro-, methyl ester
Basic Information
CAS
1023531-08-9
Multi CAS
No
Molecular Formula
C9H7ClN2O2S
Molecular Weight
242.680000
Exact Mass
241.991676
SMILES
COC(=O)C1=C2C(=CC(=C1)Cl)SC(=N2)N
InChI
InChI=1S/C9H7ClN2O2S/c1-14-8(13)5-2-4(10)3-6-7(5)12-9(11)15-6/h2-3H,1H3,(H2,11,12)
InChIKey
BMLKUJDKRBSLQO-UHFFFAOYSA-N
Synonyms
2-Amino-6-chloro-benzothiazole-4-carboxylic acid methyl ester
methyl 2-amino-6-chloro-1,3-benzothiazole-4-carboxylate
4-Benzothiazolecarboxylic acid, 2-amino-6-chloro-, methyl ester
MFCD04971762
Methyl 2-amino-6-chlorobenzo[d]thiazole-4-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.38
TPSA
65.21
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.5
Consensus LogP
2.29
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-2.55
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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