4-chloro-6-(piperidin-1-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 43039
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: c1(c(c(ncn1)Cl)C=O)N1CCCCC1
• Canonical SMILES: O=Cc1c(ncnc1Cl)N1CCCCC1
• InChI: InChI=1S/C10H12ClN3O/c11-9-8(6-15)10(13-7-12-9)14-4-2-1-3-5-14/h6-7H,1-5H2
• InChIKey: IUEHRQABKBYSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-(piperidin-1-yl)pyrimidine-5-carbaldehyde
• Synonyms: 4-Chloro-6-piperidin-1-ylpyrimidine-5-carboxaldehyde; 4-Chloro-6-piperidino-5-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 54503-93-4; 54503-93-4`
• MDL Number: MFCD08443953
• PubChem SID: 162047802
• PubChem CID: 12278269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1391625
• LogD (pH = 7.4): 2.1393251
• Log P: 2.1393273
• Molar Refractivity: 62.0565 cm^3
• Polarizability: 22.05555 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%