5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethanol dihydrochloride

• ChemBase ID: 284270
• Molecular Formular: C6H12Cl2N4O
• Molecular Mass: 227.09168
• Monoisotopic Mass: 226.03881638
• SMILES: n12c(nnc1CO)CNCC2.Cl.Cl
• Canonical SMILES: OCc1nnc2n1CCNC2.Cl.Cl
• InChI: InChI=1S/C6H10N4O.2ClH/c11-4-6-9-8-5-3-7-1-2-10(5)6;;/h7,11H,1-4H2;2*1H
• InChIKey: QPCCBBKCWDXEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethanol dihydrochloride
• IUPAC Traditional name: 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethanol dihydrochloride
• Synonyms: 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-3-ylmethanol dihydrochloride

Database IDs

• MDL Number: MFCD20502110
• PubChem SID: 180669801
• PubChem CID: 54595923

CALCULATED PROPERTIES

• Acid pKa: 13.762916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3259792
• LogD (pH = 7.4): -2.1928864
• Log P: -2.1161928
• Molar Refractivity: 40.8746 cm^3
• Polarizability: 15.0164175 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -2.886

Product Information

• Purity: 95%