2-chloro-6-(piperidin-1-yl)benzaldehyde hydrochloride

• ChemBase ID: 260854
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: c1(c(N2CCCCC2)cccc1Cl)C=O.Cl
• Canonical SMILES: O=Cc1c(Cl)cccc1N1CCCCC1.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/c13-11-5-4-6-12(10(11)9-15)14-7-2-1-3-8-14;/h4-6,9H,1-3,7-8H2;1H
• InChIKey: XHVVLMVUGALCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(piperidin-1-yl)benzaldehyde hydrochloride
• IUPAC Traditional name: 2-chloro-6-(piperidin-1-yl)benzaldehyde hydrochloride
• Synonyms: 2-chloro-6-(piperidin-1-yl)benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD12197372
• PubChem SID: 164316764
• PubChem CID: 45791640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.248133
• LogD (pH = 7.4): 3.2482018
• Log P: 3.2482028
• Molar Refractivity: 64.0174 cm^3
• Polarizability: 23.721766 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.497

Product Information

• Purity: 95%