2-[(2S)-pyrrolidin-2-ylmethyl]-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one

• ChemBase ID: 61976
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n1(nc2c(cc1=O)CCCCC2)C[C@H]1NCCC1
• Canonical SMILES: O=c1cc2CCCCCc2nn1C[C@@H]1CCCN1
• InChI: InChI=1S/C14H21N3O/c18-14-9-11-5-2-1-3-7-13(11)16-17(14)10-12-6-4-8-15-12/h9,12,15H,1-8,10H2/t12-/m0/s1
• InChIKey: KFRMGTDEFPVLCX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-pyrrolidin-2-ylmethyl]-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one
• IUPAC Traditional name: 2-[(2S)-pyrrolidin-2-ylmethyl]-5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-3-one
• Synonyms: 2-(S)-1-Pyrrolidin-2-ylmethyl-2,5,6,7,8,9-hexahydro-cyclohepta[c]pyridazin-3-one

Database IDs

• MDL Number: MFCD16621960
• PubChem SID: 162027715
• PubChem CID: 66509606

CALCULATED PROPERTIES

• Acid pKa: 17.843765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6736823
• LogD (pH = 7.4): -1.0364814
• Log P: 1.5494373
• Molar Refractivity: 71.6535 cm^3
• Polarizability: 27.548765 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false