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CAS 1062118-80-2 tert-Butyl 4-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1062118-80-2

tert-Butyl 4-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate

  • Product code: SSC-007983
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1062118-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1062118-80-2 / tert-butyl 4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazine-1-carboxylate

Tert-butyl 4-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate | MFCD11111573 | tert-butyl 4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazine-1-carboxylate

Standard CAS: 1062118-80-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1062118-80-2
Multi CAS
Yes
Molecular Formula
C13H19ClN4O3
Molecular Weight
314.770000
Exact Mass
314.114568
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C(=O)NN=C2)Cl
InChI
InChI=1S/C13H19ClN4O3/c1-13(2,3)21-12(20)18-6-4-17(5-7-18)9-8-15-16-11(19)10(9)14/h8H,4-7H2,1-3H3,(H,16,19)
InChIKey
NBHQSOFKYXSRJB-UHFFFAOYSA-N
Synonyms
Tert-butyl 4-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate MFCD11111573 tert-butyl 4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazine-1-carboxylate tert-butyl 4-(5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl)tetrahydro-1(2H)-pyrazinecarboxylate SCHEMBL11946229

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.89
TPSA
78.53

LogP / Solubility

WLOGP
1.48
MLOGP
1.32
XLogP3
1.1
Consensus LogP
1.3
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-3.59

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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