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CAS 105-71-5 methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate molecular structure lightbox
CAS RN: 105-71-5

methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate

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Batchno.20250615 1g Out of stock Inquiry
Batchno.20260615 250mg In stock Shanghai Inquiry
Batchno.20260109 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
Batchno.20250923 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS105-71-5
  • Purity/Analytical Methods: >99.0%
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105-71-5 / methyl 3-[(3-methoxy-3-oxopropyl)-methylamino]propanoate

Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate | methyl 3-[(3-methoxy-3-oxopropyl)(methyl)amino]propanoate | dimethyl 3,3'-(methylazanediyl)dipropanoate

Standard CAS: 105-71-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105-71-5
Multi CAS
Yes
Molecular Formula
C9H17NO4
Molecular Weight
203.240000
Exact Mass
203.115758
SMILES
CN(CCC(=O)OC)CCC(=O)OC
InChI
InChI=1S/C9H17NO4/c1-10(6-4-8(11)13-2)7-5-9(12)14-3/h4-7H2,1-3H3
InChIKey
TYINRDVTTNNFKL-UHFFFAOYSA-N
Synonyms
Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate methyl 3-[(3-methoxy-3-oxopropyl)(methyl)amino]propanoate dimethyl 3,3'-(methylazanediyl)dipropanoate MFCD00466506 methyl 3-[(3-methoxy-3-oxopropyl)-methylamino]propanoate

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
50.76
TPSA
55.84

LogP / Solubility

WLOGP
0.04
MLOGP
0.04
XLogP3
-0.1
Consensus LogP
-0.01
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.93

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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