3-Amino-5-carboxylphenylboronic acid

C7H8BNO4CAS 116378-40-6180.95 g/mol

Open in Covalent MOL file
BNH2OHOHOHO
Boronic acidCarboxylic acidPrimary 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 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

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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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-Dicarboxybenzeneboronic acid881302-73-473 % similar 3,5-Diaminobenzoic acid535-87-567 % similar 3,5-Dicarboxyaniline99-31-067 % similar 3,5-Diaminobenzoic acid dihydrochloride618-56-461 % similar (3-Amino-5-(methoxycarbonyl)phenyl)boronic acid380430-56-859 % similar 3-Amino-5-hydroxybenzoic acid76045-71-157 % similar 3-Amino-5-chlorobenzoic acid21961-30-856 % similar 3-Carboxyphenylboronic acid25487-66-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2-Methyl-5-nitrophenyl)boronic acid100960-11-0 4-Methyl-3-nitrobenzeneboronic acid80500-27-2

Elsewhere

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