N-(4-nitrophenyl)-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 267876
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: [N+](=O)(c1ccc(NC2c3c(OCC2)cccc3)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)NC1CCOc2c1cccc2
• InChI: InChI=1S/C15H14N2O3/c18-17(19)12-7-5-11(6-8-12)16-14-9-10-20-15-4-2-1-3-13(14)15/h1-8,14,16H,9-10H2
• InChIKey: YCMKUJOXPCPBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: N-(4-nitrophenyl)-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: N-(4-nitrophenyl)-3,4-dihydro-2H-1-benzopyran-4-amine

Database IDs

• MDL Number: MFCD12564652
• PubChem SID: 164323786
• PubChem CID: 43218695

CALCULATED PROPERTIES

• Acid pKa: 14.669422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9010115
• LogD (pH = 7.4): 2.901012
• Log P: 2.901012
• Molar Refractivity: 77.2189 cm^3
• Polarizability: 28.391253 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.344

Product Information

• Purity: 95%