7-(3-hydroxypropoxy)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 64963
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1c(cc2c(c1)c(=O)[nH]cn2)OCCCO
• Canonical SMILES: OCCCOc1ccc2c(c1)nc[nH]c2=O
• InChI: InChI=1S/C11H12N2O3/c14-4-1-5-16-8-2-3-9-10(6-8)12-7-13-11(9)15/h2-3,6-7,14H,1,4-5H2,(H,12,13,15)
• InChIKey: YNBHJHLUBQRXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-hydroxypropoxy)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-(3-hydroxypropoxy)-3H-quinazolin-4-one
• Synonyms: 7-(3-Hydroxypropoxy)quinazolin-4(3H)-one

Database IDs

• CAS Number: 557770-89-5
• MDL Number: MFCD08443686
• PubChem SID: 162030702
• PubChem CID: 16221513

CALCULATED PROPERTIES

• Acid pKa: 10.285122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06348004
• LogD (pH = 7.4): -0.063566856
• Log P: -0.06307174
• Molar Refractivity: 60.5203 cm^3
• Polarizability: 21.846203 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%