4-(chloromethyl)-1-(furan-2-ylmethyl)piperidine hydrochloride

• ChemBase ID: 101507
• Molecular Formular: C11H17Cl2NO
• Molecular Mass: 250.16478
• Monoisotopic Mass: 249.06871953
• SMILES: N1(Cc2occc2)CCC(CC1)CCl.Cl
• Canonical SMILES: ClCC1CCN(CC1)Cc1ccco1.Cl
• InChI: InChI=1S/C11H16ClNO.ClH/c12-8-10-3-5-13(6-4-10)9-11-2-1-7-14-11;/h1-2,7,10H,3-6,8-9H2;1H
• InChIKey: SRRFZUHMIKVVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-(furan-2-ylmethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1-(furan-2-ylmethyl)piperidine hydrochloride
• Synonyms: 4-(chloromethyl)-1-(2-furylmethyl)piperidine hydrochloride

Database IDs

• CAS Number: 944450-92-4
• MDL Number: MFCD10700059
• PubChem SID: 162088886
• PubChem CID: 43811048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.45872915
• LogD (pH = 7.4): 1.3136384
• Log P: 2.1081414
• Molar Refractivity: 58.5849 cm^3
• Polarizability: 22.698265 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%