4-(2-Aminoethyl)pyrocatechol hydrobromide

C₈H₁₂BrNO₂CAS 645-31-8234.09 g/mol

Open in Covalent MOL file

Phenol Primary amine

Properties

Molecular formula: C₈H₁₂BrNO₂
Molar mass: 234.09 g/mol
Exact mass: 233.0051 Da
Melting point: 212 °C
logP: 1.18Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation95.1% of notifiers
H319 Causes serious eye irritation95.1% of notifiers
H335 May cause respiratory irritation95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

645-31-8

SMILES

Br.NCCc1ccc(O)c(O)c1

InChIKey

SGRSNYSOAPBTJP-UHFFFAOYSA-N

InChI

InChI=1S/C8H11NO2.BrH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H

Weigh it out

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

Names and synonyms

6 names

1,2-Benzenediol, 4-(2-aminoethyl)-, hydrobromide (1:1)
Pyrocatechol, 4-(2-aminoethyl)-, hydrobromide
1,2-Benzenediol, 4-(2-aminoethyl)-, hydrobromide
Dopamine hydrobromide
3-Hydroxytyramine hydrobromide
3,4-Dihydroxy-phenethylamine hydrobromide

Work with 4-(2-Aminoethyl)pyrocatechol hydrobromide

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.

Dopamine51-61-6Free base Dopamine hydrochloride62-31-7Salt

Similar compounds

3,4-Dihydroxybenzylamine hydrobromide16290-26-967 % similar 2-(2,4,5-Trihydroxyphenyl)ethylamine hydrobromide636-00-056 % similar 3-Methoxytyramine554-52-956 % similar Hydroxytyrosol10597-60-155 % similar 3-Methoxy-4-hydroxyphenylethylamine hydrochloride1477-68-551 % similar 3-Hydroxy-4-methoxyphenethylamine hydrochloride645-33-051 % similar Tyramine51-67-250 % similar 3,4-Dihydroxybenzyl alcohol3897-89-048 % similar

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

Elsewhere

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