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CAS 151539-49-0 (2E)-3-(3-BROMO-4-METHOXYPHENYL)ACRYLIC ACID molecular structure lightbox
CAS RN: 151539-49-0

(2E)-3-(3-BROMO-4-METHOXYPHENYL)ACRYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250329 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS151539-49-0
  • Purity/Analytical Methods: >99.0%
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151539-49-0 / (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoic acid

Standard CAS: 151539-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151539-49-0
Multi CAS
No
Molecular Formula
C10H9BrO3
Molecular Weight
257.080000
Exact Mass
255.973510
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O)Br
InChI
InChI=1S/C10H9BrO3/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKey
VTHCKJFXUYPZAO-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.36
TPSA
46.53

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.6
Consensus LogP
2.47
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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