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CAS 167887-35-6 ethyl 3-amino-3-(4-methoxyphenyl)propanoate hydrochloride molecular structure lightbox
CAS RN: 167887-35-6

ethyl 3-amino-3-(4-methoxyphenyl)propanoate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260114 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS167887-35-6
  • Purity/Analytical Methods: >99.0%
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167887-35-6 / ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride

Standard CAS: 167887-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167887-35-6
Multi CAS
No
Molecular Formula
C12H18ClNO3
Molecular Weight
259.730000
Exact Mass
259.097521
SMILES
CCOC(=O)CC(C1=CC=C(C=C1)OC)N.Cl
InChI
InChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;/h4-7,11H,3,8,13H2,1-2H3;1H
InChIKey
DVFQZDPNVWTMNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.42
TPSA
61.55

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.07
Consensus LogP
1.99
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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