2-(pyrrolidin-1-yl)pyrimidine-4-carbaldehyde

• ChemBase ID: 804265
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1c(nc(nc1)N1CCCC1)C=O
• Canonical SMILES: O=Cc1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C9H11N3O/c13-7-8-3-4-10-9(11-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: WTCDIWZJLNIYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyrimidine-4-carbaldehyde
• Synonyms: 2-PYRROLIDIN-1-YL-PYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944901-16-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6293226
• LogD (pH = 7.4): 1.6294072
• Log P: 1.6294082
• Molar Refractivity: 50.8367 cm^3
• Polarizability: 18.234283 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%