CAS RN: 2007917-31-7
1-tosyl-1H-indazole-5-carboxylic acid(WXC04007)
- Product code: SSC-094697
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 |
2007917-31-7 / 1-(4-methylphenyl)sulfonylindazole-5-carboxylic acid
Basic Information
CAS
2007917-31-7
Multi CAS
No
Molecular Formula
C15H12N2O4S
Molecular Weight
316.300000
Exact Mass
316.051778
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=C3)C(=O)O)C=N2
InChI
InChI=1S/C15H12N2O4S/c1-10-2-5-13(6-3-10)22(20,21)17-14-7-4-11(15(18)19)8-12(14)9-16-17/h2-9H,1H3,(H,18,19)
InChIKey
NHAKGXMFSVHJSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.46
TPSA
89.26
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.7
Consensus LogP
2.33
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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