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CAS 216160-41-7 2-Pyridinecarboxylic acid, 6-(chloroacetyl)-, methyl ester (9CI) molecular structure lightbox
CAS RN: 216160-41-7

2-Pyridinecarboxylic acid, 6-(chloroacetyl)-, methyl ester (9CI)

  • Product code: SSC-103590
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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: 5g
  • 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 216160-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

216160-41-7 / methyl 6-(2-chloroacetyl)pyridine-2-carboxylate

Standard CAS: 216160-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216160-41-7
Multi CAS
No
Molecular Formula
C9H8ClNO3
Molecular Weight
213.620000
Exact Mass
213.019271
SMILES
COC(=O)C1=CC=CC(=N1)C(=O)CCl
InChI
InChI=1S/C9H8ClNO3/c1-14-9(13)7-4-2-3-6(11-7)8(12)5-10/h2-4H,5H2,1H3
InChIKey
DANSJQWCTFAIFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
50.63
TPSA
56.26

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.7
Consensus LogP
1.38
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-3.11

Drug-likeness / Medicinal Chemistry

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

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