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

• ChemBase ID: 293309
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: Clc1cc2c(cc1)COC12CCNCC1.Cl
• Canonical SMILES: Clc1ccc2c(c1)C1(CCNCC1)OC2.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/c13-10-2-1-9-8-15-12(11(9)7-10)3-5-14-6-4-12;/h1-2,7,14H,3-6,8H2;1H
• InChIKey: ZFJLJHHYHNRPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride
• IUPAC Traditional name: 6-chloro-3H-spiro[2-benzofuran-1,4'-piperidine] hydrochloride
• Synonyms: 6-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine] hydrochloride

Database IDs

• CAS Number: 1359703-79-9
• MDL Number: MFCD20921934
• PubChem SID: 180678840
• PubChem CID: 57416990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4211081
• LogD (pH = 7.4): -0.45086557
• Log P: 1.7718214
• Molar Refractivity: 61.0305 cm^3
• Polarizability: 23.98732 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%