3-(1-methyl-4-oxo-1,4-dihydroquinazolin-2-yl)propanoic acid

• ChemBase ID: 50901
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(n(c2c(c1=O)cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc(=O)c2c(n1C)cccc2
• InChI: InChI=1S/C12H12N2O3/c1-14-9-5-3-2-4-8(9)12(17)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: VOHJZGOPODQGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-4-oxo-1,4-dihydroquinazolin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-methyl-4-oxoquinazolin-2-yl)propanoic acid
• Synonyms: 3-(1-Methyl-4-oxo-1,4-dihydro-quinazolin-2-yl)-propionic acid; 3-(1-methyl-4-oxo-1,4-dihydroquinazolin-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD04622328
• PubChem SID: 162055664
• PubChem CID: 3559620

CALCULATED PROPERTIES

• Acid pKa: 3.9526305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0675061
• LogD (pH = 7.4): -2.6980982
• Log P: 0.48751345
• Molar Refractivity: 62.0846 cm^3
• Polarizability: 23.108475 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 0.752

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%