CAS RN: 1008106-93-1
2,5-Dibromophenylboronicacid
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: SSC-001537
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g
- Available purity: >98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1008106-93-1 / (2,5-dibromophenyl)boronic acid
2,5-Dibromophenylboronic acid | DTXSID80434622 | RefChem:444250
Basic Information
CAS
1008106-93-1
Multi CAS
No
Molecular Formula
C6H5BBr2O2
Molecular Weight
279.720000
Exact Mass
279.872890
SMILES
B(C1=C(C=CC(=C1)Br)Br)(O)O
InChI
InChI=1S/C6H5BBr2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
InChIKey
CMLBXUUGERIZOO-UHFFFAOYSA-N
Synonyms
2,5-Dibromophenylboronic acid
DTXSID80434622
RefChem:444250
DTXCID80385448
999-188-3
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.67
TPSA
40.46
LogP / Solubility
WLOGP
0.89
MLOGP
0.79
XLogP3
0.89
Consensus LogP
0.86
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.79
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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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