3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid hydrate

• ChemBase ID: 198170
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: n1(c(=O)[nH]c2c(c1=O)ccc(C(=O)O)c2)CC.O
• Canonical SMILES: CCn1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)O.O
• InChI: InChI=1S/C11H10N2O4.H2O/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17;/h3-5H,2H2,1H3,(H,12,17)(H,15,16);1H2
• InChIKey: BIYGBPWXJWBJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylic acid hydrate
• IUPAC Traditional name: 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylic acid hydrate

Database IDs

• PubChem SID: 164254080
• PubChem CID: 44661840

CALCULATED PROPERTIES

• Acid pKa: 3.577519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28202343
• LogD (pH = 7.4): -1.7157776
• Log P: 1.6350145
• Molar Refractivity: 60.6776 cm^3
• Polarizability: 21.610292 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds