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CAS 160348-98-1 5-BROMO-2,4-DIHYDROXYBENZOIC ACID MONOHYDRATE molecular structure lightbox
CAS RN: 160348-98-1

5-BROMO-2,4-DIHYDROXYBENZOIC ACID MONOHYDRATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260429 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS160348-98-1
  • Purity/Analytical Methods: >99.0%
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160348-98-1 / 5-bromo-2,4-dihydroxybenzoic acid;hydrate

Standard CAS: 160348-98-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
160348-98-1
Multi CAS
No
Molecular Formula
C7H7BrO5
Molecular Weight
251.030000
Exact Mass
249.947690
SMILES
C1=C(C(=CC(=C1Br)O)O)C(=O)O.O
InChI
InChI=1S/C7H5BrO4.H2O/c8-4-1-3(7(11)12)5(9)2-6(4)10;/h1-2,9-10H,(H,11,12);1H2
InChIKey
MRIKDYLDHHINRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
48.04
TPSA
109.26

LogP / Solubility

WLOGP
0.73
MLOGP
0.65
XLogP3
0.73
Consensus LogP
0.7
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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