2-amino-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol

• ChemBase ID: 160290
• Molecular Formular: C11H14FNO2
• Molecular Mass: 211.2327632
• Monoisotopic Mass: 211.10085691
• SMILES: c1c(cc2c(c1)OC(CC2)C(CN)O)F
• Canonical SMILES: NCC(C1CCc2c(O1)ccc(c2)F)O
• InChI: InChI=1S/C11H14FNO2/c12-8-2-4-10-7(5-8)1-3-11(15-10)9(14)6-13/h2,4-5,9,11,14H,1,3,6,13H2
• InChIKey: XEWOKAJCYBGRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)ethanol
• Synonyms: α-(Aminomethyl)-6-fluoro-chroman-2-methanol; α-(Aminomethyl)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol (Mixture of Diastereomers)

Database IDs

• CAS Number: 897661-66-4
• PubChem SID: 162254425
• PubChem CID: 11693600

CALCULATED PROPERTIES

• Acid pKa: 13.830478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.891015
• LogD (pH = 7.4): -0.8095001
• Log P: 1.075182
• Molar Refractivity: 54.2307 cm^3
• Polarizability: 21.240446 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 86-98°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A616190

Intermediate in the preparation of hydroxylated Nebivolol metabolites.