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

• ChemBase ID: 258971
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: c1(C(=O)N2CCC(CC2)N)c(occ1)C.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)c1ccoc1C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-8-10(4-7-15-8)11(14)13-5-2-9(12)3-6-13;/h4,7,9H,2-3,5-6,12H2,1H3;1H
• InChIKey: KZCFCELEUDIHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857901
• PubChem SID: 164314881
• PubChem CID: 42937263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1956036
• LogD (pH = 7.4): -2.6266618
• Log P: -0.17777713
• Molar Refractivity: 57.9747 cm^3
• Polarizability: 21.817205 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.512

Product Information

• Purity: 95%