1-(3-methylfuran-2-carbonyl)piperidin-4-amine hydrochloride

• ChemBase ID: 266260
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(c1c(cco1)C)N1CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)c1occc1C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-8-4-7-15-10(8)11(14)13-5-2-9(12)3-6-13;/h4,7,9H,2-3,5-6,12H2,1H3;1H
• InChIKey: YIMKLRYXCLNAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylfuran-2-carbonyl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(3-methylfuran-2-carbonyl)piperidin-4-amine hydrochloride
• Synonyms: 1-[(3-methylfuran-2-yl)carbonyl]piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD15209633
• PubChem SID: 164322170
• PubChem CID: 47002643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9617422
• LogD (pH = 7.4): -2.3928
• Log P: 0.05608407
• Molar Refractivity: 57.7437 cm^3
• Polarizability: 21.818027 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.512

Product Information

• Purity: 95%