4-(methylamino)-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxylic acid

• ChemBase ID: 13632
• Molecular Formular: C9H13N5O3
• Molecular Mass: 239.23122
• Monoisotopic Mass: 239.1018393
• SMILES: n1c(nc(nc1C(=O)O)N1CCOCC1)NC
• Canonical SMILES: CNc1nc(nc(n1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C9H13N5O3/c1-10-8-11-6(7(15)16)12-9(13-8)14-2-4-17-5-3-14/h2-5H2,1H3,(H,15,16)(H,10,11,12,13)
• InChIKey: QIOLAVQNPVTVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 585557-38-6
• MDL Number: MFCD03878484
• PubChem SID: 160976939
• PubChem CID: 1992041

CALCULATED PROPERTIES

• Acid pKa: -2.8534553
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.5344669
• LogD (pH = 7.4): -2.2409487
• Log P: -1.5049223
• Molar Refractivity: 63.0276 cm^3
• Polarizability: 21.640306 Å^3
• Polar Surface Area: 100.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false