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CAS 136818-14-9 1-((1,1-DIMETHYLETHOXY)CARBONYL)-4-(3-((1-METHYLETHYL)AMINO)-2-PYRIDYL)PIPERAZINE molecular structure lightbox
CAS RN: 136818-14-9

1-((1,1-DIMETHYLETHOXY)CARBONYL)-4-(3-((1-METHYLETHYL)AMINO)-2-PYRIDYL)PIPERAZINE

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250215 10g Out of stock Inquiry
Batchno.20260313 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260104 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250331 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS136818-14-9
  • Purity/Analytical Methods: >99.0%
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136818-14-9 / tert-butyl 4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carboxylate

Standard CAS: 136818-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136818-14-9
Multi CAS
No
Molecular Formula
C17H28N4O2
Molecular Weight
320.400000
Exact Mass
320.221226
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H28N4O2/c1-13(2)19-14-7-6-8-18-15(14)20-9-11-21(12-10-20)16(22)23-17(3,4)5/h6-8,13,19H,9-12H2,1-5H3
InChIKey
NMRYJHUUNFUCSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.02
TPSA
57.7

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
2.8
Consensus LogP
2.79
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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