4-[2-amino(2H4)ethyl]phenol hydrochloride

• ChemBase ID: 179365
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1c(ccc(c1)CCN)O.Cl
• Canonical SMILES: NCCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C8H11NO.ClH/c9-6-5-7-1-3-8(10)4-2-7;/h1-4,10H,5-6,9H2;1H
• InChIKey: RNISDHSYKZAWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino(^2H₄)ethyl]phenol hydrochloride
• IUPAC Traditional name: 4-[2-amino(^2H₄)ethyl]phenol hydrochloride
• Synonyms: 4-(2-Aminoethyl-d4)phenol Hydrochloride; 2-(4-Hydroxyphenyl)ethyl-1,1,2,2-d4-amine Hydrochloride; Tyrosamine-d4 Hydrochloride; Mydrial-d4; p-Tyramine-d4 Hydrochloride

Database IDs

• CAS Number: 1189884-47-6
• PubChem SID: 164235275
• PubChem CID: 45040665

CALCULATED PROPERTIES

• Acid pKa: 10.410818
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9262791
• LogD (pH = 7.4): -1.2292765
• Log P: 0.6797132
• Molar Refractivity: 41.2673 cm^3
• Polarizability: 16.15086 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 266-268°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T898502

Adrenergic.