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CAS 1785037-46-8 Methyl 7-benzyl-4-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate molecular structure lightbox
CAS RN: 1785037-46-8

Methyl 7-benzyl-4-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxylate

  • Product code: SSC-079304
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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 1785037-46-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1785037-46-8 / methyl 7-benzyl-4-chloro-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylate

Standard CAS: 1785037-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1785037-46-8
Multi CAS
No
Molecular Formula
C17H17ClN2O2
Molecular Weight
316.800000
Exact Mass
316.097856
SMILES
COC(=O)C1=CN=C2CN(CCC2=C1Cl)CC3=CC=CC=C3
InChI
InChI=1S/C17H17ClN2O2/c1-22-17(21)14-9-19-15-11-20(8-7-13(15)16(14)18)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3
InChIKey
RJKMCJBFVLBSIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
84.85
TPSA
42.43

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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