1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazol-4-amine dihydrochloride

• ChemBase ID: 268449
• Molecular Formular: C10H14Cl2N4O
• Molecular Mass: 277.15036
• Monoisotopic Mass: 276.05446645
• SMILES: c1(c(c(nn1C)C)N)Oc1cnccc1.Cl.Cl
• Canonical SMILES: Cn1nc(c(c1Oc1cccnc1)N)C.Cl.Cl
• InChI: InChI=1S/C10H12N4O.2ClH/c1-7-9(11)10(14(2)13-7)15-8-4-3-5-12-6-8;;/h3-6H,11H2,1-2H3;2*1H
• InChIKey: UIAFNPGZBLVBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazol-4-amine dihydrochloride
• IUPAC Traditional name: 1,3-dimethyl-5-(pyridin-3-yloxy)pyrazol-4-amine dihydrochloride
• Synonyms: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazol-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD16622121
• PubChem SID: 164324359
• PubChem CID: 47003325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03491751
• LogD (pH = 7.4): 0.07491563
• Log P: 0.07545585
• Molar Refractivity: 67.5905 cm^3
• Polarizability: 21.239706 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%