5-[2-fluoro-4-(morpholin-4-yl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 264842
• Molecular Formular: C13H14FN5O
• Molecular Mass: 275.2815632
• Monoisotopic Mass: 275.11823831
• SMILES: n1c(c2c(cc(N3CCOCC3)cc2)F)cnnc1N
• Canonical SMILES: Nc1nncc(n1)c1ccc(cc1F)N1CCOCC1
• InChI: InChI=1S/C13H14FN5O/c14-11-7-9(19-3-5-20-6-4-19)1-2-10(11)12-8-16-18-13(15)17-12/h1-2,7-8H,3-6H2,(H2,15,17,18)
• InChIKey: FMPYBFUPIBMFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-fluoro-4-(morpholin-4-yl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-[2-fluoro-4-(morpholin-4-yl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: 5-[2-fluoro-4-(morpholin-4-yl)phenyl]-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD14705648
• PubChem SID: 164320752
• PubChem CID: 47002299

CALCULATED PROPERTIES

• Acid pKa: 14.347967
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.98507065
• LogD (pH = 7.4): 0.9851456
• Log P: 0.9851466
• Molar Refractivity: 75.7157 cm^3
• Polarizability: 27.896963 Å^3
• Polar Surface Area: 77.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%