(3S)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-3,7-diol

• ChemBase ID: 304002
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(ccc2c(c1)CN1C(=N2)[C@H](CC1)O)O
• Canonical SMILES: Oc1ccc2c(c1)CN1C(=N2)[C@H](CC1)O
• InChI: InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1
• InChIKey: WEFMOGRHGUPGMA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-3,7-diol
• IUPAC Traditional name: vasicinol
• Synonyms: Vasicinol

Database IDs

• CAS Number: 5081-51-6

CALCULATED PROPERTIES

• Acid pKa: 7.672293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1729095
• LogD (pH = 7.4): 0.19623613
• Log P: 0.5483975
• Molar Refractivity: 58.2823 cm^3
• Polarizability: 21.151258 Å^3
• Polar Surface Area: 56.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0