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CAS 220041-42-9 tert-Butyl 2-chloropyrimidine-4-carboxylate molecular structure lightbox
CAS RN: 220041-42-9

tert-Butyl 2-chloropyrimidine-4-carboxylate

  • Product code: SSC-105849
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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: ＞97%
  • 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 220041-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

220041-42-9 / tert-butyl 2-chloropyrimidine-4-carboxylate

Standard CAS: 220041-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220041-42-9
Multi CAS
No
Molecular Formula
C9H11ClN2O2
Molecular Weight
214.650000
Exact Mass
214.050905
SMILES
CC(C)(C)OC(=O)C1=NC(=NC=C1)Cl
InChI
InChI=1S/C9H11ClN2O2/c1-9(2,3)14-7(13)6-4-5-11-8(10)12-6/h4-5H,1-3H3
InChIKey
DTBOSTXRCSWYRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
52.21
TPSA
52.08

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.3
Consensus LogP
2.08
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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