14-chloro-1,10-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine

• ChemBase ID: 229557
• Molecular Formular: C13H10ClN3
• Molecular Mass: 243.6916
• Monoisotopic Mass: 243.05632502
• SMILES: N1=c2n(cc(cc2)Cl)Cc2c(C1=N)cccc2
• Canonical SMILES: Clc1ccc2=NC(=N)c3c(Cn2c1)cccc3
• InChI: InChI=1S/C13H10ClN3/c14-10-5-6-12-16-13(15)11-4-2-1-3-9(11)7-17(12)8-10/h1-6,8,15H,7H2
• InChIKey: CLURBNVWZIGRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-chloro-1,10-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine
• IUPAC Traditional name: 14-chloro-1,10-diazatricyclo[9.4.0.0^3,^8]pentadeca-3(8),4,6,10,12,14-hexaen-9-imine
• Synonyms: 2-Chloro-11H-benzo[e]pyrido[1,2-a][1,3]diazepin-6-ylideneamine

Database IDs

• MDL Number: MFCD01238500
• PubChem SID: 164285467
• PubChem CID: 2316176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2583457
• LogD (pH = 7.4): 1.7077787
• Log P: 1.7181308
• Molar Refractivity: 81.3763 cm^3
• Polarizability: 25.67386 Å^3
• Polar Surface Area: 39.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 4.088

Product Information

• Purity: 95%