5-({3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}oxy)pyridine-3-carboxylic acid dihydrochloride

• ChemBase ID: 240941
• Molecular Formular: C12H11Cl2N5O3
• Molecular Mass: 344.15344
• Monoisotopic Mass: 343.0238946
• SMILES: c12n(c(nn1)C)ccnc2Oc1cc(C(=O)O)cnc1.Cl.Cl
• Canonical SMILES: OC(=O)c1cncc(c1)Oc1nccn2c1nnc2C.Cl.Cl
• InChI: InChI=1S/C12H9N5O3.2ClH/c1-7-15-16-10-11(14-2-3-17(7)10)20-9-4-8(12(18)19)5-13-6-9;;/h2-6H,1H3,(H,18,19);2*1H
• InChIKey: DJKQKEAGQDSPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}oxy)pyridine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 5-({3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}oxy)pyridine-3-carboxylic acid dihydrochloride
• Synonyms: 5-({3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl}oxy)pyridine-3-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD22392237
• PubChem SID: 164296851
• PubChem CID: 71756665

CALCULATED PROPERTIES

• Acid pKa: 3.8718078
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.560507
• LogD (pH = 7.4): -4.065389
• Log P: -1.1041459
• Molar Refractivity: 70.09 cm^3
• Polarizability: 25.176172 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 0.444

Product Information

• Purity: 95%