2-chloro-6-(4-methylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 259298
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: c1(c(N2CCN(CC2)C)cccc1Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)cccc1N1CCN(CC1)C
• InChI: InChI=1S/C12H15ClN2O/c1-14-5-7-15(8-6-14)12-4-2-3-11(13)10(12)9-16/h2-4,9H,5-8H2,1H3
• InChIKey: BQHVREUDZHLVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-methylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-chloro-6-(4-methylpiperazin-1-yl)benzaldehyde
• Synonyms: 2-chloro-6-(4-methylpiperazin-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD11156350
• PubChem SID: 164315208
• PubChem CID: 28603582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8804644
• LogD (pH = 7.4): 2.1374924
• Log P: 2.2449563
• Molar Refractivity: 67.9255 cm^3
• Polarizability: 25.25024 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.044

Product Information

• Purity: 95%