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CAS 1022-31-7 N-formylkynurenine molecular structure lightbox
CAS RN: 1022-31-7

N-formylkynurenine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250815 2.5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1022-31-7
  • Purity/Analytical Methods: >99.0%
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1022-31-7 / 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

N-formylkynurenine | N'-formylkynurenine | 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid

Standard CAS: 1022-31-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1022-31-7
Multi CAS
Yes
Molecular Formula
C11H12N2O4
Molecular Weight
236.220000
Exact Mass
236.079707
SMILES
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O
InChI
InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)
InChIKey
BYHJHXPTQMMKCA-UHFFFAOYSA-N
Synonyms
N-formylkynurenine N'-formylkynurenine 2-amino-4-(2-formamidophenyl)-4-oxobutanoic acid N3FFD7AJC9 CHEBI:18377

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
60.69
TPSA
109.49

LogP / Solubility

WLOGP
0.24
MLOGP
0.22
XLogP3
-2.3
Consensus LogP
-0.61
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.99

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
2

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