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

• ChemBase ID: 125515
• Molecular Formular: C8H10FNO3
• Molecular Mass: 187.1683032
• Monoisotopic Mass: 187.06447141
• SMILES: Fc1cc(O)c(O)cc1C(O)CN
• Canonical SMILES: NCC(c1cc(O)c(cc1F)O)O
• InChI: InChI=1S/C8H10FNO3/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2,8,11-13H,3,10H2
• InChIKey: SBUQBFTXTZSRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 86820-21-5
• PubChem SID: 162219865
• PubChem CID: 1862
• CHEMBL: 281232
• Chemspider ID: 1792
• IUPHAR ligand ID: 510
• Wikipedia Title: 6-Fluoronorepinephrine

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

Pharmacology Properties

• Legal Status: Uncontrolled