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

• ChemBase ID: 285622
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n12c(nc3c(c1=O)ccc(c3)Cl)C(N)CCC2
• Canonical SMILES: Clc1ccc2c(c1)nc1n(c2=O)CCCC1N
• InChI: InChI=1S/C12H12ClN3O/c13-7-3-4-8-10(6-7)15-11-9(14)2-1-5-16(11)12(8)17/h3-4,6,9H,1-2,5,14H2
• InChIKey: NRTLYTRELDJFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602588
• PubChem SID: 180671153
• PubChem CID: 73994734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1641978
• LogD (pH = 7.4): 0.5243335
• Log P: 1.2947851
• Molar Refractivity: 67.7374 cm^3
• Polarizability: 25.043186 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.799

Product Information

• Purity: 95%