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CAS 156571-46-9 7-Diethylamino-3-[N-(2-maleimidoethyl)carbamoyl]coumarin molecular structure lightbox
CAS RN: 156571-46-9

7-Diethylamino-3-[N-(2-maleimidoethyl)carbamoyl]coumarin

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250511 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS156571-46-9
  • Purity/Analytical Methods: >99.0%
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156571-46-9 / 7-(diethylamino)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-oxochromene-3-carboxamide

Standard CAS: 156571-46-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
156571-46-9
Multi CAS
No
Molecular Formula
C20H21N3O5
Molecular Weight
383.400000
Exact Mass
383.148121
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)NCCN3C(=O)C=CC3=O
InChI
InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,26)
InChIKey
IXQPRUQVJIJUEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
104.24
TPSA
99.93

LogP / Solubility

WLOGP
1.29
MLOGP
1.16
XLogP3
2.1
Consensus LogP
1.52
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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