CAS RN: 712319-44-3
1-METHANESULFONYL-2,3-DIHYDRO-1 H-INDOLE-5-CARBOXYLIC ACID
- Product code: SSC-180885
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 | Shenzhen | Inquiry |
712319-44-3 / 1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
Basic Information
CAS
712319-44-3
Multi CAS
No
Molecular Formula
C10H11NO4S
Molecular Weight
241.270000
Exact Mass
241.040879
InChI
InChI=1S/C10H11NO4S/c1-16(14,15)11-5-4-7-6-8(10(12)13)2-3-9(7)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
JNMXVSCEGKFVJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.3
TPSA
74.68
LogP / Solubility
WLOGP
0.71
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69
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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