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CAS 100511-78-2 Methyl 3-[4-(aminomethyl)phenyl]propionate molecular structure lightbox
CAS RN: 100511-78-2

Methyl 3-[4-(aminomethyl)phenyl]propionate

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Batchno.20251002 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100511-78-2
  • Purity/Analytical Methods: >99.0%
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100511-78-2 / methyl 3-[4-(aminomethyl)phenyl]propanoate

Methyl 3-[4-(aminomethyl)phenyl]propionate | methyl 3-[4-(aminomethyl)phenyl]propanoate | methyl 3-(4-(aminomethyl)phenyl)propanoate

Standard CAS: 100511-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100511-78-2
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
COC(=O)CCC1=CC=C(C=C1)CN
InChI
InChI=1S/C11H15NO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,6-8,12H2,1H3
InChIKey
OQZWLJLXFNYXKR-UHFFFAOYSA-N
Synonyms
Methyl 3-[4-(aminomethyl)phenyl]propionate methyl 3-[4-(aminomethyl)phenyl]propanoate methyl 3-(4-(aminomethyl)phenyl)propanoate 3-(4-Aminomethyl-phenyl)-propionic acid methyl ester NSC 46327

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.67
TPSA
52.32

LogP / Solubility

WLOGP
1.25
MLOGP
1.1
XLogP3
1.2
Consensus LogP
1.18
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.01

Drug-likeness / Medicinal Chemistry

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

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