bis(2-(quinolin-4-yl)propanedial) trihydrate

• ChemBase ID: 10107
• Molecular Formular: C24H24N2O7
• Molecular Mass: 452.45656
• Monoisotopic Mass: 452.15835112
• SMILES: c1ccc2c(c1)c(ccn2)C(C=O)C=O.c1ccc2c(c1)c(ccn2)C(C=O)C=O.O.O.O
• Canonical SMILES: O=CC(c1ccnc2c1cccc2)C=O.O=CC(c1ccnc2c1cccc2)C=O.O.O.O
• InChI: InChI=1S/2C12H9NO2.3H2O/c2*14-7-9(8-15)10-5-6-13-12-4-2-1-3-11(10)12;;;/h2*1-9H;3*1H2
• InChIKey: HGDDGVKYQNOJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(quinolin-4-yl)propanedial) trihydrate
• IUPAC Traditional name: bis(2-(quinolin-4-yl)propanedial) trihydrate
• Synonyms: 2-(Quinolin-4-yl)malondialdehyde sesquihydrate; 2-(4-Quinolyl)malondialdehyde sesquihydrate

Database IDs

• CAS Number: 40070-86-8
• MDL Number: MFCD09064915
• PubChem SID: 160973414
• PubChem CID: 44119686

CALCULATED PROPERTIES

• Acid pKa: -4.7912025
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2565074
• LogD (pH = 7.4): -2.017355
• Log P: 1.1860951
• Molar Refractivity: 55.7278 cm^3
• Polarizability: 22.61792 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >150°C(dec); >150(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false