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CAS 1404095-42-6 methyl6-chloro-4-(dimethylamino)pyridine-3-carboxylate molecular structure lightbox
CAS RN: 1404095-42-6

methyl6-chloro-4-(dimethylamino)pyridine-3-carboxylate

  • Product code: SSC-051030
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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: 0.25g
  • 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 1404095-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1404095-42-6 / methyl 6-chloro-4-(dimethylamino)pyridine-3-carboxylate

Standard CAS: 1404095-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404095-42-6
Multi CAS
No
Molecular Formula
C9H11ClN2O2
Molecular Weight
214.650000
Exact Mass
214.050905
SMILES
CN(C)C1=CC(=NC=C1C(=O)OC)Cl
InChI
InChI=1S/C9H11ClN2O2/c1-12(2)7-4-8(10)11-5-6(7)9(13)14-3/h4-5H,1-3H3
InChIKey
DPFHNBKUWLAAIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
54.91
TPSA
42.43

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.8
Consensus LogP
1.6
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.9

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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