3,4-dihydrospiro[2-benzopyran-1,4'-piperidine] hydrochloride

• ChemBase ID: 288984
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: Cl.c12c(C3(CCNCC3)OCC1)cccc2
• Canonical SMILES: N1CCC2(CC1)OCCc1c2cccc1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-2-4-12-11(3-1)5-10-15-13(12)6-8-14-9-7-13;/h1-4,14H,5-10H2;1H
• InChIKey: XWYYADXYFYGPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydrospiro[2-benzopyran-1,4'-piperidine] hydrochloride
• IUPAC Traditional name: 3,4-dihydrospiro[2-benzopyran-1,4'-piperidine] hydrochloride
• Synonyms: Spiro[isochroman-1,4'-piperidine] hydrochloride

Database IDs

• CAS Number: 173943-98-1
• MDL Number: MFCD20134157
• PubChem SID: 180674515
• PubChem CID: 53350303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7400845
• LogD (pH = 7.4): -0.7974699
• Log P: 1.456438
• Molar Refractivity: 60.9807 cm^3
• Polarizability: 23.907703 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%