bis(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid

• ChemBase ID: 13631
• Molecular Formular: C12H17N5O4
• Molecular Mass: 295.29448
• Monoisotopic Mass: 295.12805405
• SMILES: n1c(nc(nc1C(=O)O)N1CCOCC1)N1CCOCC1
• Canonical SMILES: OC(=O)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C12H17N5O4/c18-10(19)9-13-11(16-1-5-20-6-2-16)15-12(14-9)17-3-7-21-8-4-17/h1-8H2,(H,18,19)
• InChIKey: SLQFUXWZUXEQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid
• IUPAC Traditional name: bis(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid
• Synonyms: 4,6-Di-morpholin-4-yl-[1,3,5]triazine-2-carboxylic acid

Database IDs

• CAS Number: 626223-48-1
• MDL Number: MFCD03878487
• PubChem SID: 160976938
• PubChem CID: 1288587

CALCULATED PROPERTIES

• Acid pKa: 6.41321
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.1097112
• LogD (pH = 7.4): -1.9460739
• Log P: 1.1410002
• Molar Refractivity: 76.3369 cm^3
• Polarizability: 27.144339 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false