(3-Amino-5-nitrophenyl)boronic acid hydrochloride

C₆H₈BClN₂O₄CAS 389621-79-8218.40 g/mol

Open in Covalent MOL file

Boronic acid Nitro Primary amine

Properties

Molecular formula: C₆H₈BClN₂O₄
Molar mass: 218.40 g/mol
Exact mass: 218.0266 Da
logP: -0.72Crippen estimate
Polar surface area: 109.6 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

389621-79-8

SMILES

B(C1=CC(=CC(=C1)[N+](=O)[O-])N)(O)O.Cl

InChIKey

QRMMGONMBRVVKK-UHFFFAOYSA-N

InChI

InChI=1S/C6H7BN2O4.ClH/c8-5-1-4(7(10)11)2-6(3-5)9(12)13;/h1-3,10-11H,8H2;1H

Weigh it out

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Names and synonyms

1 names

(3-Amino-5-nitrophenyl)boronic acid hcl salt

Work with (3-Amino-5-nitrophenyl)boronic 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

3,5-Dinitroaniline618-87-159 % similar 3-Cyano-5-nitrobenzeneboronic acid913835-33-353 % similar 3-Nitrophenylboronic acid13331-27-653 % similar 3-Carboxy-5-nitrophenylboronic acid101084-81-552 % similar 3-Fluoro-5-nitrobenzenamine2369-12-250 % similar 4-Nitrophenylboronic acid24067-17-250 % similar 3-Methoxycarbonyl-5-nitrophenylboronic acid117342-20-848 % similar 3-Amino-5-nitrobenzoic acid618-84-848 % similar

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

Elsewhere

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