(diamino-1,3,5-triazin-2-yl)methanol

• ChemBase ID: 277765
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: n1c(nc(nc1CO)N)N
• Canonical SMILES: OCc1nc(N)nc(n1)N
• InChI: InChI=1S/C4H7N5O/c5-3-7-2(1-10)8-4(6)9-3/h10H,1H2,(H4,5,6,7,8,9)
• InChIKey: IPJDRHUDNCTTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diamino-1,3,5-triazin-2-yl)methanol
• IUPAC Traditional name: (diamino-1,3,5-triazin-2-yl)methanol
• Synonyms: (4,6-diamino-1,3,5-triazin-2-yl)methanol

Database IDs

• MDL Number: MFCD12138109
• PubChem SID: 164333675
• PubChem CID: 10630590

CALCULATED PROPERTIES

• Acid pKa: 13.50013
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9945646
• LogD (pH = 7.4): -0.80405694
• Log P: -0.8009882
• Molar Refractivity: 38.141 cm^3
• Polarizability: 12.519915 Å^3
• Polar Surface Area: 110.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -4.178

Product Information

• Purity: 95%