CAS RN: 209459-07-4
5-Benzothiazolecarboxylicacid,2-amino-,methylester
- Product code: SSC-099231
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
209459-07-4 / methyl 2-amino-1,3-benzothiazole-5-carboxylate
Basic Information
CAS
209459-07-4
Multi CAS
No
Molecular Formula
C9H8N2O2S
Molecular Weight
208.240000
Exact Mass
208.030649
SMILES
COC(=O)C1=CC2=C(C=C1)SC(=N2)N
InChI
InChI=1S/C9H8N2O2S/c1-13-8(12)5-2-3-7-6(4-5)11-9(10)14-7/h2-4H,1H3,(H2,10,11)
InChIKey
VFVMLBHOCLBUOG-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
5
H-bond donors
1
Molar refractivity
55.37
TPSA
65.21
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
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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