6-amino-3-nitro-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

• ChemBase ID: 285614
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: n12c(nc3c(c1=O)ccc([N+](=O)[O-])c3)C(N)CCC2
• Canonical SMILES: NC1CCCn2c1nc1cc(ccc1c2=O)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N4O3/c13-9-2-1-5-15-11(9)14-10-6-7(16(18)19)3-4-8(10)12(15)17/h3-4,6,9H,1-2,5,13H2
• InChIKey: DKOGAINWUCPMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-nitro-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one
• IUPAC Traditional name: 6-amino-3-nitro-6H,7H,8H,9H-pyrido[2,1-b]quinazolin-11-one
• Synonyms: 6-amino-3-nitro-6H,7H,8H,9H,11H-pyrido[2,1-b]quinazolin-11-one

Database IDs

• MDL Number: MFCD21602580
• PubChem SID: 180671145
• PubChem CID: 73994727

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8282316
• LogD (pH = 7.4): -0.13972606
• Log P: 0.63072467
• Molar Refractivity: 70.2573 cm^3
• Polarizability: 25.083239 Å^3
• Polar Surface Area: 104.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.155

Product Information

• Purity: 95%