![CAS 1065485-12-2 3-[(6-Chloro-pyridazin-3-ylaMino)-Methyl]-piperidine-1-carboxylic acid tert-butyl ester, 98+% C15H23ClN4O2, MW: 326.82 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1065485-12-2.gif)
CAS RN: 1065485-12-2
3-[(6-Chloro-pyridazin-3-ylaMino)-Methyl]-piperidine-1-carboxylic acid tert-butyl ester, 98+% C15H23ClN4O2, MW: 326.82
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260411 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1065485-12-2
- Purity/Analytical Methods: >99.0%
1065485-12-2 / tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
3-[(6-Chloro-pyridazin-3-ylamino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester | tert-Butyl 3-(((6-chloropyridazin-3-yl)amino)methyl)piperidine-1-carboxylate | tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
Basic Information
CAS
1065485-12-2
Multi CAS
No
Molecular Formula
C15H23ClN4O2
Molecular Weight
326.820000
Exact Mass
326.150954
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)CNC2=NN=C(C=C2)Cl
InChI
InChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)20-8-4-5-11(10-20)9-17-13-7-6-12(16)18-19-13/h6-7,11H,4-5,8-10H2,1-3H3,(H,17,19)
InChIKey
AEJYUYONEULFTC-UHFFFAOYSA-N
Synonyms
3-[(6-Chloro-pyridazin-3-ylamino)-methyl]-piperidine-1-carboxylic acid tert-butyl ester
tert-Butyl 3-(((6-chloropyridazin-3-yl)amino)methyl)piperidine-1-carboxylate
tert-butyl 3-[[(6-chloropyridazin-3-yl)amino]methyl]piperidine-1-carboxylate
tert-Butyl 3-{[(6-chloropyridazin-3-yl)amino]methyl}piperidine-1-carboxylate
DTXSID10671644
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.06
TPSA
67.35
LogP / Solubility
WLOGP
3.19
MLOGP
2.82
XLogP3
2.8
Consensus LogP
2.94
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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