1-(4-hydroxy-6,7-dimethoxyquinazolin-2-yl)guanidine

• ChemBase ID: 119958
• Molecular Formular: C11H13N5O3
• Molecular Mass: 263.25262
• Monoisotopic Mass: 263.1018393
• SMILES: c1(nc(c2c(n1)cc(c(c2)OC)OC)O)NC(=N)N
• Canonical SMILES: COc1cc2nc(NC(=N)N)nc(c2cc1OC)O
• InChI: InChI=1S/C11H13N5O3/c1-18-7-3-5-6(4-8(7)19-2)14-11(15-9(5)17)16-10(12)13/h3-4H,1-2H3,(H5,12,13,14,15,16,17)
• InChIKey: YWLNDYANIWBMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-6,7-dimethoxyquinazolin-2-yl)guanidine
• IUPAC Traditional name: 1-(4-hydroxy-6,7-dimethoxyquinazolin-2-yl)guanidine
• Synonyms: 1-(4-hydroxy-6,7-dimethoxyquinazolin-2-yl)guanidine

Database IDs

• PubChem SID: 162108242
• PubChem CID: 3153388

CALCULATED PROPERTIES

• Acid pKa: 12.703765
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.43982503
• LogD (pH = 7.4): 0.89850134
• Log P: 1.0533912
• Molar Refractivity: 80.1011 cm^3
• Polarizability: 26.56145 Å^3
• Polar Surface Area: 126.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds