1-(propan-2-yl)piperidine-4-carbaldehyde hydrochloride

• ChemBase ID: 144330
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: CC(C)N1CCC(CC1)C=O.Cl
• Canonical SMILES: O=CC1CCN(CC1)C(C)C.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-8(2)10-5-3-9(7-11)4-6-10;/h7-9H,3-6H2,1-2H3;1H
• InChIKey: MSUVMAUWISTHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperidine-4-carbaldehyde hydrochloride
• IUPAC Traditional name: 1-isopropylpiperidine-4-carbaldehyde hydrochloride
• Synonyms: 1-Isopropylpiperidine-4-carbaldehyde hydrochloride

Database IDs

• MDL Number: MFCD09864358
• PubChem SID: 162238545
• PubChem CID: 53398960

CALCULATED PROPERTIES

• Acid pKa: 14.915305
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.400463
• LogD (pH = 7.4): -0.8957898
• Log P: 0.8780468
• Molar Refractivity: 46.612 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H18ClNO

DETAILS

Sigma Aldrich - CBR01031

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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