4-oxo-3,4,4a,8a-tetrahydroquinazoline-6-carboxylic acid

• ChemBase ID: 64915
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: C1(=CC2C(C=C1)N=CNC2=O)C(=O)O
• Canonical SMILES: O=C1NC=NC2C1C=C(C=C2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c12-8-6-3-5(9(13)14)1-2-7(6)10-4-11-8/h1-4,6-7H,(H,13,14)(H,10,11,12)
• InChIKey: WYLBTZYIXWAXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4,4a,8a-tetrahydroquinazoline-6-carboxylic acid
• IUPAC Traditional name: 4-oxo-4a,8a-dihydro-3H-quinazoline-6-carboxylic acid
• Synonyms: 3,4-Dihydro-4-oxoquinazoline-6-carboxylic acid

Database IDs

• CAS Number: 1194374-07-6
• MDL Number: MFCD09878505
• PubChem SID: 162030654
• PubChem CID: 66521759

CALCULATED PROPERTIES

• Acid pKa: 3.6512327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2496397
• LogD (pH = 7.4): -3.3926477
• Log P: -2.1957998
• Molar Refractivity: 49.0299 cm^3
• Polarizability: 17.909824 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%