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

• ChemBase ID: 248347
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C12(c3c(CCO1)cccc3)CCNCC2
• Canonical SMILES: N1CCC2(CC1)OCCc1c2cccc1
• InChI: InChI=1S/C13H17NO/c1-2-4-12-11(3-1)5-10-15-13(12)6-8-14-9-7-13/h1-4,14H,5-10H2
• InChIKey: SKFZSJIOAVSXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180160-97-8
• MDL Number: MFCD16876099
• PubChem SID: 164304257
• PubChem CID: 15187050

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

Physical Property

• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95+%; null%