3-{1-methyl-1H-pyrazolo[3,4-b]pyrazin-3-yl}azetidine hydrochloride

• ChemBase ID: 63052
• Molecular Formular: C9H12ClN5
• Molecular Mass: 225.67808
• Monoisotopic Mass: 225.07812309
• SMILES: n1c(c2c(n1C)nccn2)C1CNC1.Cl
• Canonical SMILES: Cn1nc(c2c1nccn2)C1CNC1.Cl
• InChI: InChI=1S/C9H11N5.ClH/c1-14-9-8(11-2-3-12-9)7(13-14)6-4-10-5-6;/h2-3,6,10H,4-5H2,1H3;1H
• InChIKey: PWMGLNQTOAOCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-1H-pyrazolo[3,4-b]pyrazin-3-yl}azetidine hydrochloride
• IUPAC Traditional name: 3-{1-methylpyrazolo[3,4-b]pyrazin-3-yl}azetidine hydrochloride
• Synonyms: 3-Azetidin-3-yl-1-methyl-1H-pyrazolo[3,4-b]pyrazine hydrochloride

Database IDs

• MDL Number: MFCD21606275
• PubChem SID: 162028791
• PubChem CID: 71299000

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7986379
• LogD (pH = 7.4): -2.8380127
• Log P: -0.60442305
• Molar Refractivity: 62.069 cm^3
• Polarizability: 20.203571 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false