[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methanol

• ChemBase ID: 77516
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: N1(c2ncc(cn2)CO)CCCC1
• Canonical SMILES: OCc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C9H13N3O/c13-7-8-5-10-9(11-6-8)12-3-1-2-4-12/h5-6,13H,1-4,7H2
• InChIKey: SJXXWSAQNABDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-yl)pyrimidin-5-yl]methanol
• IUPAC Traditional name: [2-(pyrrolidin-1-yl)pyrimidin-5-yl]methanol
• Synonyms: (2-Pyrrolidin-1-ylpyrimidin-5-yl)methanol; 5-(Hydroxymethyl)-2-(pyrrolidin-1-yl)pyrimidine 97%; (2-pyrrolidin-1-ylpyrimidin-5-yl)methanol

Database IDs

• CAS Number: 937796-11-7
• MDL Number: MFCD09863240
• PubChem SID: 162042388
• PubChem CID: 24229767

CALCULATED PROPERTIES

• Acid pKa: 14.533782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47425508
• LogD (pH = 7.4): 0.47500345
• Log P: 0.47501305
• Molar Refractivity: 51.4538 cm^3
• Polarizability: 18.783014 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%