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CAS 1239468-48-4 N-(9-Dimethylamino-1-oxononyl)-N-hydroxy-β-alanine Methyl Ester molecular structure lightbox
CAS RN: 1239468-48-4

N-(9-Dimethylamino-1-oxononyl)-N-hydroxy-β-alanine Methyl Ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250924 1mg / 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: ICTD4078
  • Purity/Analytical Methods: >97.0%(GC)
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1239468-48-4 / methyl 3-[9-(dimethylamino)nonanoyl-hydroxyamino]propanoate

Standard CAS: 1239468-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239468-48-4
Multi CAS
No
Molecular Formula
C15H30N2O4
Molecular Weight
302.410000
Exact Mass
302.220557
SMILES
CN(C)CCCCCCCCC(=O)N(CCC(=O)OC)O
InChI
InChI=1S/C15H30N2O4/c1-16(2)12-9-7-5-4-6-8-10-14(18)17(20)13-11-15(19)21-3/h20H,4-13H2,1-3H3
InChIKey
KDYRPQNFCURCQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.87
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.01
TPSA
70.08

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.7
Consensus LogP
1.86
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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