4-(3-hydroxypropyl)benzeneboronic acid
Product Information
Molecular Formula
C9H13BO3
Molecular Weight
180.01
Description
4-(3-hydroxypropyl)benzeneboronic acid is a key compound widely used in the synthesis of drugs and inhibitors, including the production of drugs for diabetes, cancer and inflammatory diseases.
Synonyms
[4-(3-hydroxypropyl)phenyl]boronic Acid; 4-(3-Hydroxypropyl)benzeneboronic acid; Boronic acid, [4-(3-hydroxypropyl)phenyl]-; (4-(3-Hydroxypropyl)phenyl)boronic acid; [4-(3-hydroxypropyl)phenyl]boronicAcid; 4-(3-hydroxypropyl)benzeneboronic acid
IUPAC Name
[4-(3-hydroxypropyl)phenyl]boronic acid
SMILES
B(C1=CC=C(C=C1)CCCO)(O)O
InChI
InChI=1S/C9H13BO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11-13H,1-2,7H2
InChI Key
KCRVWMBFIDPDIF-UHFFFAOYSA-N
Flash Point
Not applicable
Safety Information
Hazards
H319
Precautionary Statement
P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
180.0957744 g/mol
Monoisotopic Mass
180.0957744 g/mol
Topological Polar Surface Area
60.7Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
133
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
