CAS RN: 7190-20-7
(6-CHLORO-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZIN-2-YL)ACETIC ACID
- Product code: SSC-181435
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
7190-20-7 / 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid
Basic Information
CAS
7190-20-7
Multi CAS
No
Molecular Formula
C10H8CLNO3S
Molecular Weight
257.690000
Exact Mass
256.991342
InChI
InChI=1S/C10H8ClNO3S/c11-5-1-2-7-6(3-5)12-10(15)8(16-7)4-9(13)14/h1-3,8H,4H2,(H,12,15)(H,13,14)
InChIKey
SKBFAHZHLILURA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.98
TPSA
66.4
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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