[email protected]
CAS 13250-95-8 diethyl [[(6-methyl-2-pyridyl)amino]methylene]malonate molecular structure lightbox
CAS RN: 13250-95-8

diethyl [[(6-methyl-2-pyridyl)amino]methylene]malonate

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260124 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13250-95-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

13250-95-8 / diethyl 2-[[(6-methyl-2-pyridinyl)amino]methylidene]propanedioate

Standard CAS: 13250-95-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13250-95-8
Multi CAS
No
Molecular Formula
C14H18N2O4
Molecular Weight
278.300000
Exact Mass
278.126657
SMILES
CCOC(=O)C(=CNC1=CC=CC(=N1)C)C(=O)OCC
InChI
InChI=1S/C14H18N2O4/c1-4-19-13(17)11(14(18)20-5-2)9-15-12-8-6-7-10(3)16-12/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKey
IAXFBMUDERBERN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
73.95
TPSA
77.52

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
2.9
Consensus LogP
2.1
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us