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CAS 60546-62-5 6-BROMO-3,4-METHYLENEDIOXYBENZOIC ACID molecular structure lightbox
CAS RN: 60546-62-5

6-BROMO-3,4-METHYLENEDIOXYBENZOIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260225 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-169147
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 60546-62-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Shanghai Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

60546-62-5 / 6-bromo-1,3-benzodioxole-5-carboxylic acid

Standard CAS: 60546-62-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
60546-62-5
Multi CAS
No
Molecular Formula
C8H5BrO4
Molecular Weight
245.030000
Exact Mass
243.937120
SMILES
C1OC2=C(O1)C=C(C(=C2)C(=O)O)Br
InChI
InChI=1S/C8H5BrO4/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3H2,(H,10,11)
InChIKey
NRFYLBBOKXFHMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.22
TPSA
55.76

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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