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

• ChemBase ID: 155631
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1ccc2c(c1)C(N1CCCC1=N2)O
• Canonical SMILES: OC1N2CCCC2=Nc2c1cccc2
• InChI: InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2
• InChIKey: RDWJAMWCGSWTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol
• Synonyms: Peganole

Database IDs

• MDL Number: MFCD00236491
• PubChem SID: 162249769
• PubChem CID: 3756584

CALCULATED PROPERTIES

• Acid pKa: 12.521856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50970256
• LogD (pH = 7.4): 0.26239067
• Log P: 1.2422287
• Molar Refractivity: 55.8827 cm^3
• Polarizability: 20.5288 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H12N2O
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - P3240

Biochem/physiol Actions
Acetylcholinestearase inhibitor; psychotomimetic agent in dogs and cats.
Caution
Protect from light.