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CAS 20146-10-5 3-(3-Bromo-4-hydroxy-phenyl)-propionic acid molecular structure lightbox
CAS RN: 20146-10-5

3-(3-Bromo-4-hydroxy-phenyl)-propionic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS20146-10-5
  • Purity/Analytical Methods: >99.0%
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20146-10-5 / 3-(3-bromo-4-hydroxyphenyl)propanoic acid

Standard CAS: 20146-10-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20146-10-5
Multi CAS
No
Molecular Formula
C9H9BrO3
Molecular Weight
245.070000
Exact Mass
243.973510
SMILES
C1=CC(=C(C=C1CCC(=O)O)Br)O
InChI
InChI=1S/C9H9BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4H2,(H,12,13)
InChIKey
XNAOWXULVKRRJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.76
TPSA
57.53

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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