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CAS 103195-35-3 ethyl 8-aMino-4-oxo-4H-chroMene-2-carboxylate molecular structure lightbox
CAS RN: 103195-35-3

ethyl 8-aMino-4-oxo-4H-chroMene-2-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250218 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS103195-35-3
  • Purity/Analytical Methods: >99.0%
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103195-35-3 / ethyl 8-amino-4-oxochromene-2-carboxylate

ETHYL 8-AMINO-4-OXO-4H-CHROMENE-2-CARBOXYLATE | Ethyl 8-amino-4-oxochromene-2-carboxylate | MFCD22124960

Standard CAS: 103195-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103195-35-3
Multi CAS
No
Molecular Formula
C12H11NO4
Molecular Weight
233.220000
Exact Mass
233.068808
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C(=CC=C2)N
InChI
InChI=1S/C12H11NO4/c1-2-16-12(15)10-6-9(14)7-4-3-5-8(13)11(7)17-10/h3-6H,2,13H2,1H3
InChIKey
IWKNQOGLOVBSDJ-UHFFFAOYSA-N
Synonyms
ETHYL 8-AMINO-4-OXO-4H-CHROMENE-2-CARBOXYLATE Ethyl 8-amino-4-oxochromene-2-carboxylate MFCD22124960 Ethyl 8-amino-4-oxo-chromene-2-carboxylate SCHEMBL4254725

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.85
TPSA
82.53

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.3
Consensus LogP
1.41
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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