![CAS 1421033-13-7 {(S)-1-[(6-Chloro-pyridin-3-ylMethyl)-Methyl-carbaMoyl]-ethyl}-carbaMic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1421033-13-7.gif)
CAS RN: 1421033-13-7
{(S)-1-[(6-Chloro-pyridin-3-ylMethyl)-Methyl-carbaMoyl]-ethyl}-carbaMic acid tert-butyl ester
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.20250814 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1421033-13-7
- Purity/Analytical Methods: >99.0%
1421033-13-7 / tert-butyl N-[(2S)-1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
Basic Information
CAS
1421033-13-7
Multi CAS
No
Molecular Formula
C15H22ClN3O3
Molecular Weight
327.800000
Exact Mass
327.134969
SMILES
C[C@@H](C(=O)N(C)CC1=CN=C(C=C1)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H22ClN3O3/c1-10(18-14(21)22-15(2,3)4)13(20)19(5)9-11-6-7-12(16)17-8-11/h6-8,10H,9H2,1-5H3,(H,18,21)/t10-/m0/s1
InChIKey
KVZJBJLDJUUFND-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.55
TPSA
71.53
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
2.2
Consensus LogP
2.37
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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