6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-imine

• ChemBase ID: 229730
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n12c(=N)c3c(nc1CCCCC2)cccc3
• Canonical SMILES: N=c1c2ccccc2nc2n1CCCCC2
• InChI: InChI=1S/C13H15N3/c14-13-10-6-3-4-7-11(10)15-12-8-2-1-5-9-16(12)13/h3-4,6-7,14H,1-2,5,8-9H2
• InChIKey: SWBGVEITZMQLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-imine
• IUPAC Traditional name: 6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-imine
• Synonyms: 7,8,9,10-Tetrahydro-6H-azepino[2,1-b]quinazolin-12-ylideneamine

Database IDs

• CAS Number: 58314-93-5
• MDL Number: MFCD02691264
• PubChem SID: 164285640
• PubChem CID: 317299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4785613
• LogD (pH = 7.4): 2.246639
• Log P: 2.2753184
• Molar Refractivity: 77.2539 cm^3
• Polarizability: 24.322096 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%