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CAS 1050477-43-4 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate molecular structure lightbox
CAS RN: 1050477-43-4

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

  • Product code: SSC-006822
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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 1050477-43-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1050477-43-4 / 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate

2-Cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate | 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-1,4,5,6-tetrahydro-2,8-dimethyl-5-oxo-1,6-naphthyridine-3-carboxylate | EC 810-149-0

Standard CAS: 1050477-43-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1050477-43-4
Multi CAS
Yes
Molecular Formula
C22H20N4O4
Molecular Weight
404.400000
Exact Mass
404.148455
SMILES
CC1=CNC(=O)C2=C1NC(=C(C2C3=C(C=C(C=C3)C#N)OC)C(=O)OCCC#N)C
InChI
InChI=1S/C22H20N4O4/c1-12-11-25-21(27)19-18(15-6-5-14(10-24)9-16(15)29-3)17(13(2)26-20(12)19)22(28)30-8-4-7-23/h5-6,9,11,18,26H,4,8H2,1-3H3,(H,25,27)
InChIKey
YUBVPYQJGHKIIA-UHFFFAOYSA-N
Synonyms
2-Cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-1,4,5,6-tetrahydro-2,8-dimethyl-5-oxo-1,6-naphthyridine-3-carboxylate EC 810-149-0 DTXSID901035671 RefChem:470737

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
108.86
TPSA
128

LogP / Solubility

WLOGP
2.85
MLOGP
2.53
XLogP3
1
Consensus LogP
2.13
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble

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)
-3.16

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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