CAS RN: 1443438-29-6
(R)-1-(3-Pyridylthiocarbamoyl)pyrrolidine-2-carboxylic Acid
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.20251210 | 10mg / 25mg / 100mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTP2298
- Purity/Analytical Methods: >98.0%(T)(HPLC)
1443438-29-6 / (2R)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
Basic Information
CAS
1443438-29-6
Multi CAS
No
Molecular Formula
C11H13N3O2S
Molecular Weight
251.310000
Exact Mass
251.072848
SMILES
C1C[C@@H](N(C1)C(=S)NC2=CN=CC=C2)C(=O)O
InChI
InChI=1S/C11H13N3O2S/c15-10(16)9-4-2-6-14(9)11(17)13-8-3-1-5-12-7-8/h1,3,5,7,9H,2,4,6H2,(H,13,17)(H,15,16)/t9-/m1/s1
InChIKey
WDIJWXTYNMSAKY-SECBINFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.82
TPSA
65.46
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
0.8
Consensus LogP
1.1
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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