2-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 77510
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1(c2ncc(cn2)C=O)CCCC1
• Canonical SMILES: O=Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C9H11N3O/c13-7-8-5-10-9(11-6-8)12-3-1-2-4-12/h5-7H,1-4H2
• InChIKey: KJMKROLYLRRJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-pyrrolidin-1-ylpyrimidine-5-carbaldehyde; 2-(Pyrrolidin-1-yl)pyrimidine-5-carboxaldehyde 97%

Database IDs

• CAS Number: 937796-10-6
• MDL Number: MFCD09863239
• PubChem SID: 162042382
• PubChem CID: 24229766

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95475453
• LogD (pH = 7.4): 0.9548637
• Log P: 0.95486516
• Molar Refractivity: 51.2219 cm^3
• Polarizability: 18.229626 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 120-121.5°C
• Hydrophobicity(logP): 1.183

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95%; 97%; 98%