4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde

• ChemBase ID: 43974
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(c(ncnc1Cl)NCc1ccccc1)C=O
• Canonical SMILES: O=Cc1c(ncnc1Cl)NCc1ccccc1
• InChI: InChI=1S/C12H10ClN3O/c13-11-10(7-17)12(16-8-15-11)14-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,14,15,16)
• InChIKey: NINSSJVSRWWSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde
• Synonyms: 4-(Benzylamino)-6-chloro-5-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 59311-82-9
• MDL Number: MFCD11840994
• PubChem SID: 162048737
• PubChem CID: 12278271

CALCULATED PROPERTIES

• Acid pKa: 15.963385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0279493
• LogD (pH = 7.4): 3.0281656
• Log P: 3.0281684
• Molar Refractivity: 70.2923 cm^3
• Polarizability: 24.973158 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%