5-(2-aminoethyl)benzene-1,2,3-triol hydrochloride

• ChemBase ID: 104854
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: Cl.NCCc1cc(O)c(O)c(O)c1
• Canonical SMILES: NCCc1cc(O)c(c(c1)O)O.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c9-2-1-5-3-6(10)8(12)7(11)4-5;/h3-4,10-12H,1-2,9H2;1H
• InChIKey: WSZSSLCEWCKAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)benzene-1,2,3-triol hydrochloride
• IUPAC Traditional name: 3,4,5-trihydroxyphenethylamine hydrochloride; 5-hydroxydopamine hydrochloride
• Synonyms: 3,4,5-Trihydroxyphenethylamine; 5-HYDROXYDOPAMINE HYDROCHLORIDE; 3,4,5-Trihydroxyphenethylamine hydrochloride; 5-Hydroxydopamine hydrochloride; 3,4,5-三羟基苯乙胺 盐酸盐; 5-羟基多巴胺 盐酸盐

Database IDs

• CAS Number: 5720-26-3
• EC Number: 227-223-8
• MDL Number: MFCD00012899
• PubChem SID: 162091794; 24849145
• PubChem CID: 3083915

CALCULATED PROPERTIES

• Acid pKa: 9.895097
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.517683
• LogD (pH = 7.4): -1.6437608
• Log P: -0.41738155
• Molar Refractivity: 45.2291 cm^3
• Polarizability: 17.295795 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220 °C(lit.)
• Boiling Point: 121°C

Safety Information

• Storage Condition: 0°C, Desiccate
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (HO)3C6H2CH2CH2NH2·HCl

DETAILS

MP Biomedicals - 02157432

Hydrochloride
Yellow to tan crystals.

Sigma Aldrich - 151564

Packaging
100, 500 mg in glass bottle