![CAS 1404456-63-8 2-Thiophenecarboxylic acid, 5-[[(5-chloro-2-Methyl-3-pyridinyl)aMino]Methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1404456-63-8.gif)
CAS RN: 1404456-63-8
2-Thiophenecarboxylic acid, 5-[[(5-chloro-2-Methyl-3-pyridinyl)aMino]Methyl]-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250411 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1404456-63-8
- Purity/Analytical Methods: >99.0%
1404456-63-8 / 5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-2-carboxylic acid
Basic Information
CAS
1404456-63-8
Multi CAS
No
Molecular Formula
C12H11ClN2O2S
Molecular Weight
282.750000
Exact Mass
282.022977
SMILES
CC1=C(C=C(C=N1)Cl)NCC2=CC=C(S2)C(=O)O
InChI
InChI=1S/C12H11ClN2O2S/c1-7-10(4-8(13)5-14-7)15-6-9-2-3-11(18-9)12(16)17/h2-5,15H,6H2,1H3,(H,16,17)
InChIKey
JNWKYGDFHVZHGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
72.59
TPSA
62.22
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
2.9
Consensus LogP
3.11
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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