(3S)-3,7-dihydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 303955
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(ccc2c(c1)c(=O)n1c(n2)[C@H](CC1)O)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)n1c(n2)[C@H](CC1)O
• InChI: InChI=1S/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2/t9-/m0/s1
• InChIKey: MKNHUAILAQZBTQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3,7-dihydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: (3S)-3,7-dihydroxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: Vasicinolone

Database IDs

• CAS Number: 84847-50-7

CALCULATED PROPERTIES

• Acid pKa: 8.616257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02664026
• LogD (pH = 7.4): -0.048755318
• Log P: -0.023305718
• Molar Refractivity: 58.6114 cm^3
• Polarizability: 21.065022 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5