4-(2-amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol hydrochloride

• ChemBase ID: 131555
• Molecular Formular: C8H11ClFNO3
• Molecular Mass: 223.6292432
• Monoisotopic Mass: 223.04114912
• SMILES: c1c(c(cc(c1O)O)F)C(CN)O.Cl
• Canonical SMILES: NCC(c1cc(O)c(cc1F)O)O.Cl
• InChI: InChI=1S/C8H10FNO3.ClH/c9-5-2-7(12)6(11)1-4(5)8(13)3-10;/h1-2,8,11-13H,3,10H2;1H
• InChIKey: QGDCLYPALFHCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1-hydroxyethyl)-5-fluorobenzene-1,2-diol hydrochloride
• IUPAC Traditional name: 6-fluoronorepinephrine hydrochloride
• Synonyms: 6-FNE; 6-Fluoronorepinephrine hydrochloride

Database IDs

• CAS Number: 70952-50-0
• PubChem SID: 162225833; 24277756
• PubChem CID: 11957479

CALCULATED PROPERTIES

• Acid pKa: 8.311841
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.852208
• LogD (pH = 7.4): -1.4663112
• Log P: -0.781426
• Molar Refractivity: 44.6721 cm^3
• Polarizability: 17.137075 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), ADRA2A(150), ADRA2B(151), ADRA2C(152)rat ... Adra1a(29412), Adra2a(25083), Adrb1(24925), Adrb2(24176)

DETAILS

Sigma Aldrich - B012

Biochem/physiol Actions
α-adrenoceptor agonist.
Caution
Photosensitive. Solutions slowly oxidize in light/oxygen in a manner comparable to norepinephrine hydrochloride.