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

• ChemBase ID: 51839
• Molecular Formular: C16H20ClN3
• Molecular Mass: 289.8031
• Monoisotopic Mass: 289.13457534
• SMILES: n12c(C3(Nc4c1ccc(c4)C)CCNCC3)ccc2.Cl
• Canonical SMILES: Cc1ccc2c(c1)NC1(c3n2ccc3)CCNCC1.Cl
• InChI: InChI=1S/C16H19N3.ClH/c1-12-4-5-14-13(11-12)18-16(6-8-17-9-7-16)15-3-2-10-19(14)15;/h2-5,10-11,17-18H,6-9H2,1H3;1H
• InChIKey: LEEMUPRBXKAFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16710290
• PubChem SID: 162056602
• PubChem CID: 51072038

CALCULATED PROPERTIES

• Acid pKa: 17.104279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0637043
• LogD (pH = 7.4): -0.8439606
• Log P: 1.4475
• Molar Refractivity: 89.5235 cm^3
• Polarizability: 30.528927 Å^3
• Polar Surface Area: 28.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 301 (dec) °C; 300-301°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%