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CAS 811450-17-6 METHYL 4-CHLOROPYRIMIDINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 811450-17-6

METHYL 4-CHLOROPYRIMIDINE-2-CARBOXYLATE

  • Product code: SSC-189694
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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 811450-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

811450-17-6 / methyl 4-chloropyrimidine-2-carboxylate

Standard CAS: 811450-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
811450-17-6
Multi CAS
No
Molecular Formula
C6H5CLN2O2
Molecular Weight
172.570000
Exact Mass
172.003955
InChI
InChI=1S/C6H5ClN2O2/c1-11-6(10)5-8-3-2-4(7)9-5/h2-3H,1H3
InChIKey
DIHSXFKKXMHFBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
38.38
TPSA
52.08

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
1.4
Consensus LogP
1.04
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
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)
-3.12

Drug-likeness / Medicinal Chemistry

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

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