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

• ChemBase ID: 287861
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: Clc1cc2c(C3(CCNCC3)OC2)cc1
• Canonical SMILES: Clc1ccc2c(c1)COC12CCNCC1
• InChI: InChI=1S/C12H14ClNO/c13-10-1-2-11-9(7-10)8-15-12(11)3-5-14-6-4-12/h1-2,7,14H,3-6,8H2
• InChIKey: ZUKZVXUSZUGBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3H-spiro[2-benzofuran-1,4'-piperidine]
• IUPAC Traditional name: 5-chloro-3H-spiro[2-benzofuran-1,4'-piperidine]
• Synonyms: 5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine]

Database IDs

• CAS Number: 180160-48-9
• MDL Number: MFCD16876097
• PubChem SID: 180673392
• PubChem CID: 18675731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4221095
• LogD (pH = 7.4): -0.4593663
• Log P: 1.7718214
• Molar Refractivity: 61.0305 cm^3
• Polarizability: 23.987228 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%