2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzaldehyde

• ChemBase ID: 43446
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])C=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1C=O)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O4/c16-8-10-3-5-14(6-4-10)13-2-1-12(15(18)19)7-11(13)9-17/h1-2,7,9-10,16H,3-6,8H2
• InChIKey: BGKFVXZIUPQNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzaldehyde
• Synonyms: 2-[4-(Hydroxymethyl)piperidino]-5-nitrobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD10758094
• PubChem SID: 162048209
• PubChem CID: 25918927

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5124364
• LogD (pH = 7.4): 1.5124365
• Log P: 1.5124365
• Molar Refractivity: 72.9376 cm^3
• Polarizability: 26.221613 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%