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CAS 101460-22-4 3-Bromo-2,5,6-trimethoxybenzoic Acid molecular structure lightbox
CAS RN: 101460-22-4

3-Bromo-2,5,6-trimethoxybenzoic Acid

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250804 1g In stock Inquiry
Batchno.20250818 250mg In stock Inquiry
Batchno.20251021 5g In stock Inquiry
  • Product code: SSC-002277
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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: 1g
  • 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 101460-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

101460-22-4 / 3-bromo-2,5,6-trimethoxybenzoic acid

3-Bromo-2,5,6-trimethoxybenzoic acid | YHDRAWVCUZZYCU-UHFFFAOYSA- | DTXSID90347794

Standard CAS: 101460-22-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101460-22-4
Multi CAS
No
Molecular Formula
C10H11BrO5
Molecular Weight
291.090000
Exact Mass
289.978990
SMILES
COC1=CC(=C(C(=C1OC)C(=O)O)OC)Br
InChI
InChI=1S/C10H11BrO5/c1-14-6-4-5(11)8(15-2)7(10(12)13)9(6)16-3/h4H,1-3H3,(H,12,13)
InChIKey
YHDRAWVCUZZYCU-UHFFFAOYSA-N
Synonyms
3-Bromo-2,5,6-trimethoxybenzoic acid YHDRAWVCUZZYCU-UHFFFAOYSA- DTXSID90347794 RefChem:93101 DTXCID20298866

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.76
TPSA
64.99

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.06
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.95

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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