(5S)-6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate hydrochloride

• ChemBase ID: 262849
• Molecular Formular: C17H18Cl2N6O3
• Molecular Mass: 425.26922
• Monoisotopic Mass: 424.08174383
• SMILES: N1([C@H](c2c(C1=O)nccn2)OC(=O)N1CCN(CC1)C)c1ncc(cc1)Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(cn1)Cl.Cl
• InChI: InChI=1S/C17H17ClN6O3.ClH/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;/h2-5,10,16H,6-9H2,1H3;1H/t16-;/m0./s1
• InChIKey: CGHYKCBGJWHCSM-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate hydrochloride
• IUPAC Traditional name: lunesta hydrochloride
• Synonyms: (5S)-6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13195891
• PubChem SID: 164318759
• PubChem CID: 45792169

CALCULATED PROPERTIES

• Acid pKa: 13.038308
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.59504867
• LogD (pH = 7.4): 0.6902288
• Log P: 0.80654305
• Molar Refractivity: 95.8855 cm^3
• Polarizability: 37.123627 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%