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CAS 872029-82-8 2-Pyridinecarboxylic acid, 6-chloro-5-forMyl-, Methyl ester molecular structure lightbox
CAS RN: 872029-82-8

2-Pyridinecarboxylic acid, 6-chloro-5-forMyl-, Methyl ester

  • Product code: SSC-196906
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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 872029-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

872029-82-8 / methyl 6-chloro-5-formylpyridine-2-carboxylate

Standard CAS: 872029-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
872029-82-8
Multi CAS
No
Molecular Formula
C8H6CLNO3
Molecular Weight
199.590000
Exact Mass
199.003621
InChI
InChI=1S/C8H6ClNO3/c1-13-8(12)6-3-2-5(4-11)7(9)10-6/h2-4H,1H3
InChIKey
GLJJPKUXBBTQIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
45.97
TPSA
56.26

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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