2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetic acid

• ChemBase ID: 59879
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O4/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)11-10(12)16/h1-4H,5H2,(H,11,16)(H,13,14)
• InChIKey: RQQGYSJFFRKGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetic acid
• IUPAC Traditional name: 2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetic acid; (2,4-dioxo-1H-quinazolin-3-yl)acetic acid
• Synonyms: 2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)acetic acid; (2,4-Dioxo-1,4-dihydroquinazolin-3(2H)-yl)-acetic acid; (2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)acetic acid

Database IDs

• CAS Number: 78754-94-6
• MDL Number: MFCD01074686
• PubChem SID: 162064642
• PubChem CID: 2755916

CALCULATED PROPERTIES

• Acid pKa: 3.1700304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2067877
• LogD (pH = 7.4): -2.3519976
• Log P: 1.098607
• Molar Refractivity: 54.7574 cm^3
• Polarizability: 19.82009 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 - 297°C
• Partition Coefficient: -0.077
• Hydrophobicity(logP): 1.029

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%