9-methyl-1H,2H,3H,3aH,4H,9H,9aH-pyrrolo[3,4-b]quinolin-1-one hydrochloride

• ChemBase ID: 261153
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C12C(c3c(NC1CNC2=O)cccc3)C.Cl
• Canonical SMILES: O=C1NCC2C1C(C)c1c(N2)cccc1.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-7-8-4-2-3-5-9(8)14-10-6-13-12(15)11(7)10;/h2-5,7,10-11,14H,6H2,1H3,(H,13,15);1H
• InChIKey: LQRMRYXOQVRWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-1H,2H,3H,3aH,4H,9H,9aH-pyrrolo[3,4-b]quinolin-1-one hydrochloride
• IUPAC Traditional name: 9-methyl-2H,3H,3aH,4H,9H,9aH-pyrrolo[3,4-b]quinolin-1-one hydrochloride
• Synonyms: 9-methyl-1H,2H,3H,3aH,4H,9H,9aH-pyrrolo[3,4-b]quinolin-1-one hydrochloride

Database IDs

• MDL Number: MFCD12912803
• PubChem SID: 164317063
• PubChem CID: 45791719

CALCULATED PROPERTIES

• Acid pKa: 14.605409
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8962588
• LogD (pH = 7.4): 0.9010661
• Log P: 0.90112776
• Molar Refractivity: 59.217 cm^3
• Polarizability: 22.264305 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%