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

• ChemBase ID: 303966
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1ccc2c(c1)CN1C(=N2)[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN2C1=Nc1ccccc1C2
• InChI: InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1
• InChIKey: YIICVSCAKJMMDJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-ol
• IUPAC Traditional name: (3S)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-ol
• Synonyms: Vasicine

Database IDs

• CAS Number: 6159-55-3

CALCULATED PROPERTIES

• Acid pKa: 13.752519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0737587
• LogD (pH = 7.4): -0.1745391
• Log P: 0.6625927
• Molar Refractivity: 56.3014 cm^3
• Polarizability: 20.532646 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5