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

• ChemBase ID: 288983
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: Clc1cc2c(C3(CCNCC3)OC2)cc1.Cl
• Canonical SMILES: Clc1ccc2c(c1)COC12CCNCC1.Cl
• InChI: InChI=1S/C12H14ClNO.ClH/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;1H
• InChIKey: NFTNNBIFCJHYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1190965-20-8
• MDL Number: MFCD20921940
• PubChem SID: 180674514
• PubChem CID: 57346981

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+%