2-[4-(dimethylamino)phenyl]-2-oxoacetaldehyde hydrate

• ChemBase ID: 77839
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: O=C(c1ccc(cc1)N(C)C)C=O.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)N(C)C.O
• InChI: InChI=1S/C10H11NO2.H2O/c1-11(2)9-5-3-8(4-6-9)10(13)7-12;/h3-7H,1-2H3;1H2
• InChIKey: YOKMNOZLZXDGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-2-oxoacetaldehyde hydrate
• Synonyms: [4-(Dimethylamino)phenyl](oxo)acetaldehyde hydrate; 4-(Dimethylamino)phenylglyoxal hydrate 95%; 2-(4-(DiMethylaMino)phenyl)-2-oxoacetaldehyde hydrate; 4-Dimethylaminophenylglyoxal hydrate

Database IDs

• CAS Number: 115282-41-2; 1171790-84-3
• MDL Number: MFCD00234649
• PubChem SID: 162042690
• PubChem CID: 21298506

CALCULATED PROPERTIES

• Acid pKa: 14.799914
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7270918
• LogD (pH = 7.4): 1.7285887
• Log P: 1.7286079
• Molar Refractivity: 51.7457 cm^3
• Polarizability: 18.9534 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%