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CAS 69049-90-7 4-[benzyl(methyl)amino]-4-oxobutanoicacid molecular structure lightbox
CAS RN: 69049-90-7

4-[benzyl(methyl)amino]-4-oxobutanoicacid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS69049-90-7
  • Purity/Analytical Methods: >99.0%
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69049-90-7 / 4-[benzyl(methyl)amino]-4-oxobutanoic acid

Standard CAS: 69049-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69049-90-7
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
InChI
InChI=1S/C12H15NO3/c1-13(11(14)7-8-12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKey
QVLQRCDRWHFXRF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.79
TPSA
57.61

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
0.6
Consensus LogP
1.15
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

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

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