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CAS 124082-22-0 METHYL 3-AMINO-3-(4-PHENYLPHENYL)PROPANOATE HCl molecular structure lightbox
CAS RN: 124082-22-0

METHYL 3-AMINO-3-(4-PHENYLPHENYL)PROPANOATE HCl

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250216 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS124082-22-0
  • Purity/Analytical Methods: >99.0%
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124082-22-0 / methyl 3-amino-3-(4-phenylphenyl)propanoate;hydrochloride

Standard CAS: 124082-22-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124082-22-0
Multi CAS
No
Molecular Formula
C16H18ClNO2
Molecular Weight
291.770000
Exact Mass
291.102607
SMILES
COC(=O)CC(C1=CC=C(C=C1)C2=CC=CC=C2)N.Cl
InChI
InChI=1S/C16H17NO2.ClH/c1-19-16(18)11-15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12;/h2-10,15H,11,17H2,1H3;1H
InChIKey
BLABZWHCJOKQAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.69
TPSA
52.32

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.34
Consensus LogP
3.21
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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