3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 267120
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCO
• Canonical SMILES: OCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C11H12N2O3/c14-7-3-6-13-10(15)8-4-1-2-5-9(8)12-11(13)16/h1-2,4-5,14H,3,6-7H2,(H,12,16)
• InChIKey: BGROOOIKCQMMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-(3-hydroxypropyl)-1H-quinazoline-2,4-dione
• Synonyms: 3-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

Database IDs

• MDL Number: MFCD02934395
• PubChem SID: 164323030
• PubChem CID: 1825239

CALCULATED PROPERTIES

• Acid pKa: 11.428876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9904809
• LogD (pH = 7.4): 0.99044275
• Log P: 0.9904814
• Molar Refractivity: 59.8305 cm^3
• Polarizability: 21.667572 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.971

Product Information

• Purity: 95%