3-amino-6-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 285621
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n12c(nc3c(c1=O)ccc(c3)Cl)C(CC2)N
• Canonical SMILES: Clc1ccc2c(c1)nc1n(c2=O)CCC1N
• InChI: InChI=1S/C11H10ClN3O/c12-6-1-2-7-9(5-6)14-10-8(13)3-4-15(10)11(7)16/h1-2,5,8H,3-4,13H2
• InChIKey: GJNCQAXGWSHLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 3-amino-6-chloro-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
• Synonyms: 3-amino-6-chloro-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• MDL Number: MFCD21602587
• PubChem SID: 180671152
• PubChem CID: 73994733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6540389
• LogD (pH = 7.4): 0.037509892
• Log P: 0.7774225
• Molar Refractivity: 63.0928 cm^3
• Polarizability: 23.21089 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.24

Product Information

• Purity: 95%