2-Ethoxy-5-methylphenylboronic acid
Product Information
Molecular Formula
C9H13O3B
Molecular Weight
180.0087
Description
2-Ethoxy-5-methylphenylboronic Acid is a boronic acid derivative used as a key intermediate in the synthesis of certain biologically active compounds. It plays a significant role in the development and production of antiviral drugs and other pharmaceutical products targeting various diseases.
Synonyms
2-ETHOXY-5-METHYLBENZENEBORONIC ACID; 2-ETHOXY-5-METHYLPHENYLBORONIC ACID; AKOS BRN-0888; (2-Ethoxyl-5-methylphenyl)boronic acid; 2-Ethoxy-5-methylbenzeneboronic acid 95%; 4-Ethoxytoluene-3-boronic acid
IUPAC Name
(2-ethoxy-5-methylphenyl)boronic acid
SMILES
B(C1=C(C=CC(=C1)C)OCC)(O)O
InChI
InChI=1S/C9H13BO3/c1-3-13-9-5-4-7(2)6-8(9)10(11)12/h4-6,11-12H,3H2,1-2H3
InChI Key
KBGGTPGSWHNQEX-UHFFFAOYSA-N
Boiling Point
351.9°C at 760 mmHg
Melting Point
89-94°C(lit.)
Purity
98%
Density
1.11 g/cm3
Storage
Keep Cold
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
180.0957744 g/mol
Monoisotopic Mass
180.0957744 g/mol
Topological Polar Surface Area
49.7Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
152
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-112079829-A | 1,2, 4-triazole [4,3-a ] pyridine derivative and preparation method and application thereof | 2019-06-14 |
| CN-112079829-B | 1,2, 4-triazole [4,3-a ] pyridine derivative and preparation method and application thereof | 2019-06-14 |
| US-2020234798-A1 | Extrapolative prediction of enantioselectivity enabled by computer-driven workflow, new molecular representations and machine learning | 2019-01-17 |
| CA-2837146-A1 | Benzocycloheptene acetic acids | 2011-06-06 |
| EP-2718264-A1 | Benzocycloheptene acetic acids | 2011-06-06 |
| EP-2718264-B1 | Benzocycloheptene acetic acids | 2011-06-06 |
| JP-2014522407-A | Benzocycloheptene acetic acid | 2011-06-06 |
| KR-20140041589-A | Benzocycloheptene acetic acid | 2011-06-06 |
| MX-2013013849-A | ACIDS BENZOCICLOHEPTENO ACETICOS. | 2011-06-06 |
| US-2012309796-A1 | Benzocycloheptene acetic acids | 2011-06-06 |
