8-phenyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 267287
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: c12c(C(N)CCO2)cccc1c1ccccc1.Cl
• Canonical SMILES: NC1CCOc2c1cccc2c1ccccc1.Cl
• InChI: InChI=1S/C15H15NO.ClH/c16-14-9-10-17-15-12(7-4-8-13(14)15)11-5-2-1-3-6-11;/h1-8,14H,9-10,16H2;1H
• InChIKey: GWLBGRZEPIDUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 8-phenyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 8-phenyl-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

Database IDs

• MDL Number: MFCD16547549
• PubChem SID: 164323197
• PubChem CID: 47002981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40068448
• LogD (pH = 7.4): 0.80962175
• Log P: 2.53677
• Molar Refractivity: 68.6974 cm^3
• Polarizability: 28.385233 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.846

Product Information

• Purity: 95%