(6-fluoroquinolin-3-yl)methanamine

• ChemBase ID: 244481
• Molecular Formular: C10H9FN2
• Molecular Mass: 176.1902632
• Monoisotopic Mass: 176.07497652
• SMILES: n1c2c(cc(c1)CN)cc(cc2)F
• Canonical SMILES: NCc1cnc2c(c1)cc(cc2)F
• InChI: InChI=1S/C10H9FN2/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4,6H,5,12H2
• InChIKey: WVHHXKVTAKBPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoroquinolin-3-yl)methanamine
• IUPAC Traditional name: (6-fluoroquinolin-3-yl)methanamine
• Synonyms: (6-fluoroquinolin-3-yl)methanamine

Database IDs

• CAS Number: 1196146-75-4
• MDL Number: MFCD13190236
• PubChem SID: 164300391
• PubChem CID: 71695498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5424889
• LogD (pH = 7.4): -0.34870556
• Log P: 1.3993708
• Molar Refractivity: 48.6691 cm^3
• Polarizability: 19.962624 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%; 98%