chempirical

2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride

C8H11BClNO4CAS 380430-55-7231.44 g/mol

Open in Covalent MOL file
OOBOHOHNH2HCl
Boronic acidEsterPrimary amine

Properties

Molecular formula
C8H11BClNO4
Molar mass
231.44 g/mol
Exact mass
231.0470 Da
logP
-0.84Crippen estimate
Polar surface area
92.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2

Identifiers

CAS number
380430-55-7
SMILES
COC(=O)c1ccc(B(O)O)c(N)c1.Cl
InChIKey
IDUSDMZTKZZVAW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;/h2-4,12-13H,10H2,1H3;1H

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Names and synonyms

4 names
  • Benzoic acid, 3-amino-4-borono-, 1-methyl ester, hydrochloride (1:1)
  • Benzoic acid, 3-amino-4-borono-, 1-methyl ester, hydrochloride
  • [2-Amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride
  • 2-Amino-4-(carbomethoxy)phenylboronic acid hydrochloride

Work with 2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride

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-Methyl 4-borono-3-chlorobenzoate603122-80-161 % similar Dimethyl 3-aminoterephthalate5372-81-659 % similar Orthocaine536-25-458 % similar Methyl 3-amino-4-methylbenzoate18595-18-156 % similar Methyl 3-amino-4-methoxybenzoate24812-90-656 % similar 1-Methyl 4-borono-3-nitrobenzoate85107-55-755 % similar 3-Amino-4-fluorobenzoic acid methyl ester369-26-655 % similar Methyl 4-amino-3-hydroxybenzoate63435-16-555 % similar

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

Elsewhere

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