methyl 5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-7'-carboxylate hydrochloride

• ChemBase ID: 51840
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: n12c(C3(Nc4c1ccc(C(=O)OC)c4)CCNCC3)ccc2.Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC1(c3n2ccc3)CCNCC1.Cl
• InChI: InChI=1S/C17H19N3O2.ClH/c1-22-16(21)12-4-5-14-13(11-12)19-17(6-8-18-9-7-17)15-3-2-10-20(14)15;/h2-5,10-11,18-19H,6-9H2,1H3;1H
• InChIKey: AMPMYEXCPRSHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-7'-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-7'-carboxylate hydrochloride
• Synonyms: Methyl 4,5-dihydrospiro[pyrrolo(1,2-a)quinoxaline-4,4'-piperidine]-7-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16710291
• PubChem SID: 162056603
• PubChem CID: 51072040

CALCULATED PROPERTIES

• Acid pKa: 15.532749
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.38267
• LogD (pH = 7.4): -1.1635522
• Log P: 1.1279
• Molar Refractivity: 96.5076 cm^3
• Polarizability: 33.139656 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 279 (dec) °C; 278-279°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%