1-benzoylpiperidin-3-amine hydrochloride

• ChemBase ID: 34040
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)c2ccccc2)CC(N)CCC1.Cl
• Canonical SMILES: NC1CCCN(C1)C(=O)c1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-11-7-4-8-14(9-11)12(15)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9,13H2;1H
• InChIKey: OOKGNGIDKDJFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylpiperidin-3-amine hydrochloride
• IUPAC Traditional name: 1-benzoylpiperidin-3-amine hydrochloride
• Synonyms: 1-Benzoylpiperidin-3-amine hydrochloride; 1-Benzoyl-3-piperidinamine hydrochloride

Database IDs

• MDL Number: MFCD12026979
• PubChem SID: 160997347
• PubChem CID: 44120470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0395858
• LogD (pH = 7.4): -1.0379862
• Log P: 0.939819
• Molar Refractivity: 60.0908 cm^3
• Polarizability: 23.16495 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.816

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H17ClN2O

DETAILS

Sigma Aldrich - CBR00903

Other Notes
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Legal Information
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