6-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 272854
• Molecular Formular: C9H11ClFNO
• Molecular Mass: 203.6411432
• Monoisotopic Mass: 203.05131988
• SMILES: c12c(OCCC2N)ccc(c1)F.Cl
• Canonical SMILES: Fc1ccc2c(c1)C(N)CCO2.Cl
• InChI: InChI=1S/C9H10FNO.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;/h1-2,5,8H,3-4,11H2;1H
• InChIKey: VHMBQKMHABXVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 6-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride; 6-Fluorochroman-4-amine hydrochloride

Database IDs

• CAS Number: 191609-45-7
• MDL Number: MFCD09026793
• PubChem SID: 164328764
• PubChem CID: 21257005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8734643
• LogD (pH = 7.4): -0.56271315
• Log P: 1.0322468
• Molar Refractivity: 43.7776 cm^3
• Polarizability: 16.98914 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%; 95+%