CAS RN: 107099-99-0
2,5-Dimethoxyphenylboronic Acid (contains varying amounts of Anhydride)
Product Availability
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5 package records5 with current stock1 grade group
- Product code: SSC-008547
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, 25g
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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107099-99-0 / (2,5-dimethoxyphenyl)boronic acid
2,5-Dimethoxyphenylboronic acid | DTXSID80370233 | RefChem:1060098
Basic Information
CAS
107099-99-0
Multi CAS
Yes
Molecular Formula
C8H11BO4
Molecular Weight
181.980000
Exact Mass
182.075039
SMILES
B(C1=C(C=CC(=C1)OC)OC)(O)O
InChI
InChI=1S/C8H11BO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey
QOZLFNQLIKOGDR-UHFFFAOYSA-N
Synonyms
2,5-Dimethoxyphenylboronic acid
DTXSID80370233
RefChem:1060098
DTXCID20321269
(2,5-dimethoxyphenyl)boronic Acid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.37
TPSA
58.92
LogP / Solubility
WLOGP
-0.62
MLOGP
-0.54
XLogP3
-0.62
Consensus LogP
-0.59
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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