1-Methyl 3-amino-5-boronobenzoate

C₈H₁₀BNO₄CAS 380430-56-8194.98 g/mol

Open in Covalent MOL file

Boronic acid Ester Primary amine

Properties

Molecular formula: C₈H₁₀BNO₄
Molar mass: 194.98 g/mol
Exact mass: 195.0703 Da
logP: -1.26Crippen estimate
Polar surface area: 92.8 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 2

Identifiers

CAS number

380430-56-8

SMILES

COC(=O)c1cc(N)cc(B(O)O)c1

InChIKey

KIMYGVGIHRLQGZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H10BNO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,10H2,1H3

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3-amino-5-borono-, 1-methyl ester
3-Amino-5-carbomethoxyphenylboronic acid
3-Amino-5-methoxycarbonylphenylboronic acid

Work with 1-Methyl 3-amino-5-boronobenzoate

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

5-Aminoisophthalic acid dimethyl ester99-27-468 % similar 1-Methyl 5-amino-1,3-benzenedicarboxylate28179-47-760 % similar 3-Amino-5-carboxylphenylboronic acid116378-40-659 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-858 % similar 3-Amino-5-fluorobenzoic acid methyl ester884497-46-557 % similar Methyl 3-aminobenzoate4518-10-953 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-450 % similar Methyl 4-aminobenzoate619-45-450 % similar

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

Elsewhere

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