3-[(difluoro-1,3,5-triazin-2-yl)amino]-7-methoxy-2H-chromen-2-one

• ChemBase ID: 154303
• Molecular Formular: C13H8F2N4O3
• Molecular Mass: 306.2244264
• Monoisotopic Mass: 306.05644658
• SMILES: COc1ccc2cc(c(=O)oc2c1)Nc1nc(nc(n1)F)F
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2)Nc1nc(F)nc(n1)F
• InChI: InChI=1S/C13H8F2N4O3/c1-21-7-3-2-6-4-8(10(20)22-9(6)5-7)16-13-18-11(14)17-12(15)19-13/h2-5H,1H3,(H,16,17,18,19)
• InChIKey: HHJOBSJNFNVLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(difluoro-1,3,5-triazin-2-yl)amino]-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-[(difluoro-1,3,5-triazin-2-yl)amino]-7-methoxychromen-2-one
• Synonyms: FAMC; 3-(4,6-Difluorotriazinylamino)-7-methoxycoumarin

Database IDs

• CAS Number: 127192-67-0
• MDL Number: MFCD09265198
• PubChem SID: 162248442; 24866750
• PubChem CID: 14550249

CALCULATED PROPERTIES

• Acid pKa: 9.399737
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6163085
• LogD (pH = 7.4): 2.6122527
• Log P: 2.6163604
• Molar Refractivity: 76.1065 cm^3
• Polarizability: 25.914146 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 340 nm; λem 421 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (coupling to amines)
• Empirical Formula (Hill Notation): C13H8F2N4O3