2-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrrolidin-2-yl}acetic acid

• ChemBase ID: 278054
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN1C(CC(=O)O)CCC1
• Canonical SMILES: OC(=O)CC1CCCN1Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c19-14(20)8-10-4-3-7-18(10)9-13-16-12-6-2-1-5-11(12)15(21)17-13/h1-2,5-6,10H,3-4,7-9H2,(H,19,20)(H,16,17,21)
• InChIKey: BLRNGQYUJMLDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrrolidin-2-yl}acetic acid
• IUPAC Traditional name: {1-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidin-2-yl}acetic acid
• Synonyms: 2-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]pyrrolidin-2-yl}acetic acid

Database IDs

• MDL Number: MFCD19982492
• PubChem SID: 164333964
• PubChem CID: 53534843

CALCULATED PROPERTIES

• Acid pKa: 2.9361844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8342963
• LogD (pH = 7.4): -2.209785
• Log P: -1.8297061
• Molar Refractivity: 78.8141 cm^3
• Polarizability: 29.21676 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -1.694

Product Information

• Purity: 95%