3-Amino-5-carboxylphenylboronic acid

C₇H₈BNO₄CAS 116378-40-6180.95 g/mol

Open in Covalent MOL file

Boronic acid Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₈BNO₄
Molar mass: 180.95 g/mol
Exact mass: 181.0546 Da
logP: -1.35Crippen estimate
Polar surface area: 103.8 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 2

Identifiers

CAS number

116378-40-6

SMILES

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

InChIKey

VVQAAMZMJNXCOP-UHFFFAOYSA-N

InChI

InChI=1S/C7H8BNO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,12-13H,9H2,(H,10,11)

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

Names and synonyms

1 names

3-Amino-5-carboxybenzeneboronic acid

Work with 3-Amino-5-carboxylphenylboronic 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

3,5-Diaminobenzoic acid535-87-567 % similar 3,5-Dicarboxyaniline99-31-067 % similar 3,5-Diaminobenzoic acid dihydrochloride618-56-461 % similar 1-Methyl 3-amino-5-boronobenzoate380430-56-859 % similar 3-Amino-5-hydroxybenzoic acid76045-71-157 % similar 3-Amino-5-chlorobenzoic acid21961-30-856 % similar 3-Carboxyphenylboronic acid25487-66-556 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-554 % similar

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

Same formula

(2-Methyl-5-nitrophenyl)boronic acid100960-11-0

Elsewhere

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