4-(2-aminoethyl)benzene-1,2-diol hydrobromide

• ChemBase ID: 150386
• Molecular Formular: C8H12BrNO2
• Molecular Mass: 234.09038
• Monoisotopic Mass: 233.00514063
• SMILES: c1cc(c(cc1CCN)O)O.Br
• Canonical SMILES: NCCc1ccc(c(c1)O)O.Br
• 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
• InChIKey: SGRSNYSOAPBTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)benzene-1,2-diol hydrobromide
• IUPAC Traditional name: dopamine hydrobromide; 4-(2-aminoethyl)benzene-1,2-diol hydrobromide
• Synonyms: 4-(2-aminoethyl)benzene-1,2-diol hydrobromide; 3,4-Dihydroxyphenethylamine hydrobromide; Dopamine hydrobromide; 3-Hydroxytyramine hydrobromide; 3,4-二羟基苯乙胺 氢溴酸盐; 多巴胺 氢溴酸盐; 2-(3,4-二羟基苯基)乙胺 氢溴酸盐

Database IDs

• CAS Number: 645-31-8
• EC Number: 211-436-8
• MDL Number: MFCD00012897
• PubChem SID: 162244547; 24849906
• PubChem CID: 71564

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.2235985
• LogD (pH = 7.4): -1.4458275
• Log P: 0.02955024
• Molar Refractivity: 43.2482 cm^3
• Polarizability: 16.667273 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.007776
• H Acceptors: 3
• H Donor: 3

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C; 218-220 °C(lit.)
• Hydrophobicity(logP): 0.0

Safety Information

• RTECS: SH2290150
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 99%
• Linear Formula: (HO)2C6H3CH2CH2NH2·HBr

DETAILS

Sigma Aldrich - 161136

Packaging
10 g in poly bottle