7,8-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride

• ChemBase ID: 120135
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: c12c(c(cc(=O)o1)CN1CCNCC1)ccc(c2C)C.Cl.Cl
• Canonical SMILES: O=c1cc(CN2CCNCC2)c2c(o1)c(C)c(cc2)C.Cl.Cl
• InChI: InChI=1S/C16H20N2O2.2ClH/c1-11-3-4-14-13(10-18-7-5-17-6-8-18)9-15(19)20-16(14)12(11)2;;/h3-4,9,17H,5-8,10H2,1-2H3;2*1H
• InChIKey: XNHUDMBBGMYLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride
• IUPAC Traditional name: 7,8-dimethyl-4-(piperazin-1-ylmethyl)chromen-2-one dihydrochloride
• Synonyms: 7,8-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride

Database IDs

• PubChem SID: 162214488
• PubChem CID: 52997034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1251639
• LogD (pH = 7.4): 0.1911378
• Log P: 2.0016441
• Molar Refractivity: 80.1699 cm^3
• Polarizability: 30.759693 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds