2-amino-7-(furan-2-yl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 15232
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c12c(C(=O)CC(C1)c1ccco1)cnc(n2)N
• Canonical SMILES: Nc1ncc2c(n1)CC(CC2=O)c1ccco1
• InChI: InChI=1S/C12H11N3O2/c13-12-14-6-8-9(15-12)4-7(5-10(8)16)11-2-1-3-17-11/h1-3,6-7H,4-5H2,(H2,13,14,15)
• InChIKey: SOJUSNIBPPMLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(furan-2-yl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-amino-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-Amino-7-furan-2-yl-7,8-dihydro-6H-quinazolin-5-one

Database IDs

• MDL Number: MFCD02026323
• PubChem SID: 160978539
• PubChem CID: 2772368

CALCULATED PROPERTIES

• Acid pKa: 14.477773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48437226
• LogD (pH = 7.4): 0.4845046
• Log P: 0.4845063
• Molar Refractivity: 62.3251 cm^3
• Polarizability: 22.863808 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds