5-N-(4-fluorophenyl)isoquinoline-5,8-diamine

• ChemBase ID: 272798
• Molecular Formular: C15H12FN3
• Molecular Mass: 253.2742832
• Monoisotopic Mass: 253.10152562
• SMILES: c12c(c(Nc3ccc(F)cc3)ccc1N)ccnc2
• Canonical SMILES: Fc1ccc(cc1)Nc1ccc(c2c1ccnc2)N
• InChI: InChI=1S/C15H12FN3/c16-10-1-3-11(4-2-10)19-15-6-5-14(17)13-9-18-8-7-12(13)15/h1-9,19H,17H2
• InChIKey: WVTLRMVCVPDQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N-(4-fluorophenyl)isoquinoline-5,8-diamine
• IUPAC Traditional name: 5-N-(4-fluorophenyl)isoquinoline-5,8-diamine
• Synonyms: 5-N-(4-fluorophenyl)isoquinoline-5,8-diamine

Database IDs

• MDL Number: MFCD12668727
• PubChem SID: 164328708
• PubChem CID: 43448780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5679536
• LogD (pH = 7.4): 2.2774982
• Log P: 2.4987519
• Molar Refractivity: 73.7543 cm^3
• Polarizability: 28.4621 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.723

Product Information

• Purity: 95%