4-{6-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 114664
• Molecular Formular: C10H12ClN5O
• Molecular Mass: 253.68818
• Monoisotopic Mass: 253.07303771
• SMILES: c12c(nc(nc1N1CCOCC1)Cl)n(nc2)C
• Canonical SMILES: Clc1nc(N2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C10H12ClN5O/c1-15-8-7(6-12-15)9(14-10(11)13-8)16-2-4-17-5-3-16/h6H,2-5H2,1H3
• InChIKey: YXEJVPNZKPEWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}morpholine
• Synonyms: 6-Chloro-1-methyl-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD11518861
• PubChem SID: 162099500
• PubChem CID: 27369006

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2559372
• LogD (pH = 7.4): 1.2564799
• Log P: 1.2564868
• Molar Refractivity: 77.2212 cm^3
• Polarizability: 24.491665 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.19053

Product Information

• Purity: 95+%