6-(aminomethyl)-1,2,4-triazin-5-ol dihydrochloride

• ChemBase ID: 246905
• Molecular Formular: C4H8Cl2N4O
• Molecular Mass: 199.03852
• Monoisotopic Mass: 198.00751626
• SMILES: c1(c(nncn1)CN)O.Cl.Cl
• Canonical SMILES: NCc1nncnc1O.Cl.Cl
• InChI: InChI=1S/C4H6N4O.2ClH/c5-1-3-4(9)6-2-7-8-3;;/h2H,1,5H2,(H,6,7,9);2*1H
• InChIKey: GBEOFRARDGMIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-1,2,4-triazin-5-ol dihydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-1,2,4-triazin-5-ol dihydrochloride
• Synonyms: 6-(aminomethyl)-1,2,4-triazin-5-ol dihydrochloride

Database IDs

• PubChem SID: 164302815
• PubChem CID: 71758109

CALCULATED PROPERTIES

• Acid pKa: 10.330465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1501436
• LogD (pH = 7.4): -2.574296
• Log P: -1.6606966
• Molar Refractivity: 32.8312 cm^3
• Polarizability: 11.702778 Å^3
• Polar Surface Area: 84.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.324

Product Information

• Purity: 95%