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CAS 909709-43-9 (S)-b-Amino-3,4-dichlorobenzenepropanoic acid molecular structure lightbox
CAS RN: 909709-43-9

(S)-b-Amino-3,4-dichlorobenzenepropanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250602 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS909709-43-9
  • Purity/Analytical Methods: >99.0%
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909709-43-9 / 3-amino-3-(3,4-dichlorophenyl)propanoic acid

Standard CAS: 909709-43-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
909709-43-9
Multi CAS
Yes
Molecular Formula
C9H9CL2NO2
Molecular Weight
234.080000
Exact Mass
233.001034
InChI
InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKey
ACJWNKAQMZQVBW-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.64
TPSA
63.32

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
-0.7
Consensus LogP
1.32
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

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

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