CAS RN: 13124-84-0
5-bromobenzene-1,2,4-tricarboxylic acid, 97%(HPLC)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250503 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB926684
13124-84-0 / 5-bromobenzene-1,2,4-tricarboxylic acid
Basic Information
CAS
13124-84-0
Multi CAS
No
Molecular Formula
C9H5BrO6
Molecular Weight
289.040000
Exact Mass
287.926950
SMILES
C1=C(C(=CC(=C1C(=O)O)Br)C(=O)O)C(=O)O
InChI
InChI=1S/C9H5BrO6/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKey
OXNVDGZIMMCMTP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
55.02
TPSA
111.9
LogP / Solubility
WLOGP
1.54
MLOGP
1.37
XLogP3
1.2
Consensus LogP
1.37
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-3.39
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): 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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