[2-(4-hydroxyphenyl)ethyl][(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]azanium chloride

• ChemBase ID: 105652
• Molecular Formular: C19H22ClNO2
• Molecular Mass: 331.83648
• Monoisotopic Mass: 331.13390663
• SMILES: [Cl-].Oc1ccc(CC[NH2+]CC2CCc3ccccc3C2=O)cc1
• Canonical SMILES: Oc1ccc(cc1)CC[NH2+]CC1CCc2c(C1=O)cccc2.[Cl-]
• InChI: InChI=1S/C19H21NO2.ClH/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22;/h1-6,9-10,16,20-21H,7-8,11-13H2;1H
• InChIKey: VCZXZECZIRGUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-hydroxyphenyl)ethyl][(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]azanium chloride
• IUPAC Traditional name: [2-(4-hydroxyphenyl)ethyl][(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]azanium chloride
• Synonyms: HEAT

Database IDs

• CAS Number: 30007-39-7
• PubChem SID: 162092598
• PubChem CID: 34771

CALCULATED PROPERTIES

• Acid pKa: 10.411506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37377396
• LogD (pH = 7.4): 1.2430047
• Log P: 3.1706235
• Molar Refractivity: 99.8714 cm^3
• Polarizability: 34.13134 Å^3
• Polar Surface Area: 53.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02193658

(2-{[β-(4-Hydroxyphenyl)-
ethyl]aminomethyl}-1-tetralone)
Hydrochloride
A selective α₁-adrenoceptor agonist.