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

• ChemBase ID: 17341
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(N2CCCCC2)ncc(cn1)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C10H13N3O/c14-8-9-6-11-10(12-7-9)13-4-2-1-3-5-13/h6-8H,1-5H2
• InChIKey: CDYSOZHCSGJKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-Piperidin-1-yl-pyrimidine-5-carbaldehyde; 2-(PIPERIDIN-1-YL)PYRIMIDINE-5-CARBALDEHYDE; 2-(1-piperidinyl)-5-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 149806-11-1
• MDL Number: MFCD06589847
• PubChem SID: 160980648
• PubChem CID: 3160977

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3993232
• LogD (pH = 7.4): 1.3994324
• Log P: 1.3994339
• Molar Refractivity: 55.8229 cm^3
• Polarizability: 20.064798 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%