2-[(3R)-piperidin-3-ylmethyl]-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one hydrochloride

• ChemBase ID: 62490
• Molecular Formular: C14H18ClN3OS
• Molecular Mass: 311.83022
• Monoisotopic Mass: 311.08591089
• SMILES: n1n(c(=O)ccc1c1sccc1)C[C@H]1CNCCC1.Cl
• Canonical SMILES: O=c1ccc(nn1C[C@@H]1CCCNC1)c1cccs1.Cl
• InChI: InChI=1S/C14H17N3OS.ClH/c18-14-6-5-12(13-4-2-8-19-13)16-17(14)10-11-3-1-7-15-9-11;/h2,4-6,8,11,15H,1,3,7,9-10H2;1H/t11-;/m1./s1
• InChIKey: AIDKFCIVUAQOQI-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-piperidin-3-ylmethyl]-6-(thiophen-2-yl)-2,3-dihydropyridazin-3-one hydrochloride
• IUPAC Traditional name: 2-[(3R)-piperidin-3-ylmethyl]-6-(thiophen-2-yl)pyridazin-3-one hydrochloride
• Synonyms: 2-(R)-1-Piperidin-3-ylmethyl-6-thiophen-2-yl-2H-pyridazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD16621989
• PubChem SID: 162028229
• PubChem CID: 71298736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5854383
• LogD (pH = 7.4): -1.038397
• Log P: 1.6423557
• Molar Refractivity: 77.3656 cm^3
• Polarizability: 29.161465 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false