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CAS 4313-70-6 (S)-2-Amino-3-(4-ethylphenyl)propanoic acid molecular structure lightbox
CAS RN: 4313-70-6

(S)-2-Amino-3-(4-ethylphenyl)propanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250228 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4313-70-6
  • Purity/Analytical Methods: >99.0%
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4313-70-6 / 2-amino-3-(4-ethylphenyl)propanoic acid

Standard CAS: 4313-70-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4313-70-6
Multi CAS
Yes
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
InChI
InChI=1S/C11H15NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey
AWKDBHFQJATNBQ-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.14
TPSA
63.32

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
-0.7
Consensus LogP
0.52
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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