CAS 645-31-8 4-(2-Aminoethyl)pyrocatechol hydrobromide (HCID 71564)

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Basic information

CAS: 645-31-8
Standard SMILES: Br.NCCc1ccc(O)c(O)c1
InChIKey: SGRSNYSOAPBTJP-UHFFFAOYSA-N
Molecular formula: C8H12BrNO2
Average molar mass: 234.09 g/mol
Monoisotopic mass: 233.00514072

Names & identifiers

Preferred name: 4-(2-Aminoethyl)pyrocatechol hydrobromide
IUPAC: 4-(2-aminoethyl)benzene-1,2-diol;hydrobromide
English name: Dopamine
Molecular formula: C8H12BrNO2
Molecular weight: 234.09

Names & synonyms

4-(2-Aminoethyl)pyrocatechol hydrobromide1,2-Benzenediol, 4-(2-aminoethyl)-, hydrobromide (1:1)RefChem:512203211-436-8645-31-8Dopamine hydrobromide3-Hydroxytyramine hydrobromide4-(2-Aminoethyl)-1,2-benzenediol hydrobromide3,4-Dihydroxy-phenethylamine hydrobromide4-(2-aminoethyl)benzene-1,2-diol;hydrobromidePyrocatechol, 4-(2-aminoethyl)-, hydrobromide1,2-Benzenediol, 4-(2-aminoethyl)-, hydrobromide

Show more names

usafel-47Dopamine=PIHDopamine USP/EP/BP4-(aminoethyl)catechol4-(2-aminoethyl)-pyrocatecho4-(2-aminoethyl)pyrocatechol3,4-dihydroxyphenylethylamine3-Hydroxytramine Hydrobromide4-(2-aminoethyl)-2-benzenediol

USAF EL-47EINECS 211-436-84-(2-aminoethyl)benzene-1,2-diol hydrobromideNSC 44457Phenethylamine, 3,4-dihydroxy-, hydrobromideMT86RG32QVSCHEMBL3769932SCHEMBL30960386

Database identifiers

Properties

Computed structural properties

Topological polar surface area: 66.5 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 119

Physicochemical properties

Melting point: 218 · 218-220 °C(lit.)
form: solid
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
InChIKey: SGRSNYSOAPBTJP-UHFFFAOYSA-N
SMILES: Br.NCCc1ccc(O)c(O)c1
CAS DataBase Reference: 645 · 645-31-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.9% (2 of 41) of reports.

Warning

H315 (95.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 04-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19950

Hazard Classes and CategoriesSkin Irrit. 2 (95.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: SH2290150
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications · 1 item

Uses3-Hydroxytyramine hydrobromide was used in the preparation of dopamine standards to measure the dopamine release and uptake in striatal brain slices from R6/1 HD model mice by fast-scan cyclic voltammetry. It was employed as internal standard in the determination of catecholamines in biological tissues by liquid chromatography.