8'-chloro-7'-methoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline] hydrochloride

• ChemBase ID: 53640
• Molecular Formular: C16H19Cl2N3O
• Molecular Mass: 340.24756
• Monoisotopic Mass: 339.0905176
• SMILES: n12c(C3(Nc4c1cc(c(c4)OC)Cl)CCNCC3)ccc2.Cl
• Canonical SMILES: COc1cc2NC3(CCNCC3)c3n(c2cc1Cl)ccc3.Cl
• InChI: InChI=1S/C16H18ClN3O.ClH/c1-21-14-10-12-13(9-11(14)17)20-8-2-3-15(20)16(19-12)4-6-18-7-5-16;/h2-3,8-10,18-19H,4-7H2,1H3;1H
• InChIKey: KMMZPNGHIYOUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8'-chloro-7'-methoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline] hydrochloride
• IUPAC Traditional name: 8'-chloro-7'-methoxy-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline] hydrochloride
• Synonyms: 8-Chloro-7-methoxy-4,5-dihydrospiro[pyrrolo(1,2-a) quinoxaline-4,4'-piperidine] hydrochloride; 8-chloro-7-methoxy-4,5-dihydrospiro[pyrrolo(1,2-a)quinoxaline-4,4'-piperidine] hydrochloride

Database IDs

• MDL Number: MFCD17392919
• PubChem SID: 162058403
• PubChem CID: 51000241

CALCULATED PROPERTIES

• Acid pKa: 15.7428665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2650096
• LogD (pH = 7.4): -1.0458362
• Log P: 1.2456
• Molar Refractivity: 95.7503 cm^3
• Polarizability: 33.106632 Å^3
• Polar Surface Area: 38.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%