4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase ID: 54879
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: c12c(N3CCOCC3)ncnc1[nH]cc2
• Canonical SMILES: O1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C10H12N4O/c1-2-11-9-8(1)10(13-7-12-9)14-3-5-15-6-4-14/h1-2,7H,3-6H2,(H,11,12,13)
• InChIKey: GIAZHSRKWYDANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• Synonyms: 4-{7H-Pyrrolo[2,3-d]pyrimidin-4-yl}morpholine

Database IDs

• CAS Number: 90870-83-0
• MDL Number: MFCD18904308
• PubChem SID: 162059642
• PubChem CID: 9815628

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.8146905
• Log P: 0.9999604
• Molar Refractivity: 57.578 cm^3
• Polarizability: 21.553686 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.560455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48213223

PROPERTIES

Physical Property

• Melting Point: 211 - 212 °C; 211-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%