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CAS 1338495-22-9 tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1338495-22-9

tert-Butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate

  • Product code: SSC-040881
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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 1338495-22-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1338495-22-9 / tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate

Standard CAS: 1338495-22-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338495-22-9
Multi CAS
No
Molecular Formula
C13H18ClFN4O2
Molecular Weight
316.760000
Exact Mass
316.110232
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=NC=C2F)Cl
InChI
InChI=1S/C13H18ClFN4O2/c1-13(2,3)21-12(20)19-6-4-18(5-7-19)10-9(15)8-16-11(14)17-10/h8H,4-7H2,1-3H3
InChIKey
CZNKDORLVXCOCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
77.02
TPSA
58.56

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly 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)
-3

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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