3-(2-aminoethyl)phenol hydrochloride

• ChemBase ID: 9425
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1cc(cc(c1)CCN)O.Cl
• Canonical SMILES: NCCc1cccc(c1)O.Cl
• InChI: InChI=1S/C8H11NO.ClH/c9-5-4-7-2-1-3-8(10)6-7;/h1-3,6,10H,4-5,9H2;1H
• InChIKey: GTIWCKXKQGMMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)phenol hydrochloride
• IUPAC Traditional name: m-tyramine hydrochloride
• Synonyms: 3-Hydroxyphenethylamine hydrochloride; 3-Hydroxyphenethylamine hydrochloride; m-Tyramine hydrochloride

Database IDs

• CAS Number: 3458-98-8; 588-05-6
• EC Number: 222-396-6
• MDL Number: MFCD00040591
• PubChem SID: 24893216; 160972732
• PubChem CID: 77001

CALCULATED PROPERTIES

• Acid pKa: 10.269896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9230882
• LogD (pH = 7.4): -1.1816224
• Log P: 0.6382834
• Molar Refractivity: 41.2673 cm^3
• Polarizability: 16.070765 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥10 mg/mL
• Apperance: off-white to tan solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: protect from light
• Storage Warning: IRRITANT-HARMFUL
• RTECS: SJ5975000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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% (HPLC)

DETAILS

Sigma Aldrich - D017

Biochem/physiol Actions
Dopamine receptor agonist; biological precursor to dopamine.
Caution
Photosensitive