5,7-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride

• ChemBase ID: 120134
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: c1(c2c(oc(=O)c1)cc(cc2C)C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(=O)cc2CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C16H20N2O2.2ClH/c1-11-7-12(2)16-13(9-15(19)20-14(16)8-11)10-18-5-3-17-4-6-18;;/h7-9,17H,3-6,10H2,1-2H3;2*1H
• InChIKey: BWMHTGVKHOUZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride
• IUPAC Traditional name: 5,7-dimethyl-4-(piperazin-1-ylmethyl)chromen-2-one dihydrochloride
• Synonyms: 5,7-dimethyl-4-(piperazin-1-ylmethyl)-2H-chromen-2-one dihydrochloride

Database IDs

• PubChem SID: 162214487
• PubChem CID: 52997033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1280438
• LogD (pH = 7.4): 0.18928538
• Log P: 2.0016441
• Molar Refractivity: 80.1699 cm^3
• Polarizability: 30.759043 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