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

• ChemBase ID: 304031
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1ccc2c(c1)c(=O)n1c(n2)[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCn2c1nc1ccccc1c2=O
• InChI: InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1
• InChIKey: SDIVYZXRQHWCKF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: vasicinone
• Synonyms: Vasicinone

Database IDs

• CAS Number: 486-64-6

CALCULATED PROPERTIES

• Acid pKa: 13.69801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27943176
• LogD (pH = 7.4): 0.28024894
• Log P: 0.2802596
• Molar Refractivity: 56.6305 cm^3
• Polarizability: 20.417835 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0