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CAS 1050477-44-5 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate molecular structure lightbox
CAS RN: 1050477-44-5

2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

  • Product code: SSC-006823
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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 1050477-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1050477-44-5 / 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate | EC 810-151-1 | DTXSID601035672

Standard CAS: 1050477-44-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1050477-44-5
Multi CAS
No
Molecular Formula
C24H24N4O4
Molecular Weight
432.500000
Exact Mass
432.179755
SMILES
CCOC1=NC=C(C2=C1C(C(=C(N2)C)C(=O)OCCC#N)C3=C(C=C(C=C3)C#N)OC)C
InChI
InChI=1S/C24H24N4O4/c1-5-31-23-21-20(17-8-7-16(12-26)11-18(17)30-4)19(24(29)32-10-6-9-25)15(3)28-22(21)14(2)13-27-23/h7-8,11,13,20,28H,5-6,10H2,1-4H3
InChIKey
AZFZQYUDLXNVMW-UHFFFAOYSA-N
Synonyms
2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate EC 810-151-1 DTXSID601035672 RefChem:470739 DTXCID701519982

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
117.21
TPSA
117.26

LogP / Solubility

WLOGP
3.96
MLOGP
3.51
XLogP3
3.1
Consensus LogP
3.52
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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