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CAS 27452-00-2 2-BROMO-4,5-METHYLENEDIOXYCINNAMIC ACID molecular structure lightbox
CAS RN: 27452-00-2

2-BROMO-4,5-METHYLENEDIOXYCINNAMIC ACID

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250120 1g Out of stock Inquiry
Batchno.20250401 25g In stock Shenzhen Inquiry
Batchno.20260629 5g Out of stock Inquiry
  • Product code: starshine_CAS27452-00-2
  • Purity/Analytical Methods: >99.0%
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27452-00-2 / (E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoic acid

Standard CAS: 27452-00-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
27452-00-2
Multi CAS
No
Molecular Formula
C10H7BrO4
Molecular Weight
271.060000
Exact Mass
269.952770
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=C/C(=O)O)Br
InChI
InChI=1S/C10H7BrO4/c11-7-4-9-8(14-5-15-9)3-6(7)1-2-10(12)13/h1-4H,5H2,(H,12,13)/b2-1+
InChIKey
FIFYPFARGVBVGX-OWOJBTEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.93
TPSA
55.76

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.76

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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