3-{ethyl[(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}propanoic acid

• ChemBase ID: 278356
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(=O)[nH]c(nc2c1cccc2C)CN(CCC(=O)O)CC
• Canonical SMILES: CCN(Cc1nc2c(C)cccc2c(=O)[nH]1)CCC(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-3-18(8-7-13(19)20)9-12-16-14-10(2)5-4-6-11(14)15(21)17-12/h4-6H,3,7-9H2,1-2H3,(H,19,20)(H,16,17,21)
• InChIKey: SXCOPPWPZCKEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}propanoic acid
• IUPAC Traditional name: 3-{ethyl[(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl]amino}propanoic acid
• Synonyms: 3-{ethyl[(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD18473323
• PubChem SID: 164334266
• PubChem CID: 53536963

CALCULATED PROPERTIES

• Acid pKa: 2.8579903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4393613
• LogD (pH = 7.4): -1.7772243
• Log P: -1.4355879
• Molar Refractivity: 81.3927 cm^3
• Polarizability: 29.860794 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -1.198

Product Information

• Purity: 95%