4-(2-Carboxyethyl)benzeneboronic acid

C₉H₁₁BO₄CAS 166316-48-9193.99 g/mol

Open in Covalent MOL file

Boronic acid Carboxylic acid

Properties

Molecular formula: C₉H₁₁BO₄
Molar mass: 193.99 g/mol
Exact mass: 194.0750 Da
logP: -0.62Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 4

Identifiers

CAS number

166316-48-9

SMILES

B(C1=CC=C(C=C1)CCC(=O)O)(O)O

InChIKey

VPSARXNVXCRDIV-UHFFFAOYSA-N

InChI

InChI=1S/C9H11BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5,13-14H,3,6H2,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-(2-Carboxyethyl)benzeneboronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Benzenedipropanoic acid4251-21-270 % similar Phloretic acid501-97-359 % similar 3-(4-Methylphenyl)propionic acid1505-50-658 % similar 3-(4-Bromophenyl)propionic acid1643-30-758 % similar 3-(4-Aminophenyl)propionic acid2393-17-158 % similar 3-(4-Nitrophenyl)propionic acid16642-79-850 % similar 4-Ethoxybenzenepropanoic acid4919-34-050 % similar 4-Borono-D-phenylalanine B10 enriched111821-49-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Ethyl 2-boronobenzoate380430-53-5 4-(Ethoxycarbonyl)phenylboronic acid4334-88-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook