3,3-dimethyl-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride

• ChemBase ID: 87308
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: N1CCC2(c3ccccc3C(O2)(C)C)CC1.Cl
• Canonical SMILES: CC1(C)OC2(c3c1cccc3)CCNCC2.Cl
• InChI: InChI=1S/C14H19NO.ClH/c1-13(2)11-5-3-4-6-12(11)14(16-13)7-9-15-10-8-14;/h3-6,15H,7-10H2,1-2H3;1H
• InChIKey: WKKLXFVOJPJHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride
• IUPAC Traditional name: 3,3-dimethylspiro[2-benzofuran-1,4'-piperidine] hydrochloride
• Synonyms: 3,3-Dimethyl-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride; 3,3-Dimethyl-3H-spiro[benzo[c]furan-1,4'-piperidine] hydrochloride

Database IDs

• CAS Number: 1172717-60-0
• MDL Number: MFCD11869754
• PubChem SID: 162074417
• PubChem CID: 44119400

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3293482
• LogD (pH = 7.4): -0.36923027
• Log P: 1.8649285
• Molar Refractivity: 65.2827 cm^3
• Polarizability: 25.827269 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%