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

• ChemBase ID: 67410
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: O1C2(c3c(C1)cccc3)CCNCC2
• Canonical SMILES: N1CCC2(CC1)OCc1c2cccc1
• InChI: InChI=1S/C12H15NO/c1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12/h1-4,13H,5-9H2
• InChIKey: BYOIMOJOKVUNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[2-benzofuran-1,4'-piperidine]
• IUPAC Traditional name: 3H-spiro[2-benzofuran-1,4'-piperidine]
• Synonyms: 3H-Spiro[2-benzofuran-1,4'-piperidine]

Database IDs

• CAS Number: 38309-60-3
• MDL Number: MFCD06738867
• PubChem SID: 162033145
• PubChem CID: 10442498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.026749
• LogD (pH = 7.4): -1.068532
• Log P: 1.1677767
• Molar Refractivity: 56.2257 cm^3
• Polarizability: 22.137045 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%