(3-Aminophenyl)boronic acid hemisulfate

C₆H₁₀BNO₆SCAS 66472-86-4235.02 g/mol

Open in Covalent MOL file

Boronic acid Primary amine

Properties

Molecular formula: C₆H₁₀BNO₆S
Molar mass: 235.02 g/mol
Exact mass: 235.0322 Da
logP: -1.70Crippen estimate
Polar surface area: 141.1 Å²
H-bond donors / acceptors: 5 / 5
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

66472-86-4

SMILES

Nc1cccc(B(O)O)c1.O=S(=O)(O)O

InChIKey

XMVGYYBQCXVVHU-UHFFFAOYSA-N

InChI

InChI=1S/C6H8BNO2.H2O4S/c8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h1-4,9-10H,8H2;(H2,1,2,3,4)

Weigh it out

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

Names and synonyms

6 names

Boronic acid, B-(3-aminophenyl)-, sulfate (2:1)
Boronic acid, (3-aminophenyl)-, sulfate (2:1)
(m-Aminophenyl)boronic acid hemisulfate
(3-Aminophenyl)boric acid hemisulfate
Bis[3-dihydroxyboranyl)benzenaminium] sulfate
(3-Aminophenyl)boronic acid sulfate (2:1)

Work with (3-Aminophenyl)boronic acid hemisulfate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-Aminophenylboronic acid monohydrate206658-89-1Hydrate 3-Aminophenylboronic acid30418-59-8Free base 3-Aminophenylboronic acid hydrochloride85006-23-1Salt

Similar compounds

1,3-Phenylenediamine sulfate541-70-868 % similar Aniline sulfate542-16-555 % similar 1,4-Benzenediamine sulfate16245-77-550 % similar 1,3-Benzenediboronic acid4612-28-648 % similar 2-Chloro-p-phenylenediamine sulfate61702-44-148 % similar 2-Chloro-p-phenylenediamine sulfate6219-71-248 % similar 3-(Methylsulfonyl)phenylboronic acid373384-18-045 % similar Phenol, 2,4-diamino-, sulfate (1:?)74283-34-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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