4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid

• ChemBase ID: 31435
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C12H12N2O3/c15-11(16)6-3-7-14-8-13-10-5-2-1-4-9(10)12(14)17/h1-2,4-5,8H,3,6-7H2,(H,15,16)
• InChIKey: YDSMKDAFGDSYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanoic acid
• IUPAC Traditional name: 4-(4-oxoquinazolin-3-yl)butanoic acid
• Synonyms: 4-(4-Oxoquinazolin-3(4H)-yl)butanoic acid; 4-(4-Oxo-4H-quinazolin-3-yl)-butyric acid

Database IDs

• CAS Number: 25818-89-7
• MDL Number: MFCD06496270
• PubChem SID: 160994742
• PubChem CID: 1133619

CALCULATED PROPERTIES

• Acid pKa: 3.87891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77856296
• LogD (pH = 7.4): -2.322602
• Log P: 0.5008223
• Molar Refractivity: 63.3351 cm^3
• Polarizability: 22.908867 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.76
• Hydrophobicity(logP): 0.681

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%