1-methyl-1H,2H,3H,4H,5H-[1,4]diazepino[2,3-b]quinoxaline

• ChemBase ID: 233705
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: c12nc3c(nc1NCCCN2C)cccc3
• Canonical SMILES: CN1CCCNc2c1nc1ccccc1n2
• InChI: InChI=1S/C12H14N4/c1-16-8-4-7-13-11-12(16)15-10-6-3-2-5-9(10)14-11/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
• InChIKey: YJLITRCYCXZSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H,4H,5H-[1,4]diazepino[2,3-b]quinoxaline
• IUPAC Traditional name: 1-methyl-2H,3H,4H,5H-[1,4]diazepino[2,3-b]quinoxaline
• Synonyms: 1-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[2,3-b]quinoxaline

Database IDs

• MDL Number: MFCD04620402
• PubChem SID: 164289615
• PubChem CID: 2492449

CALCULATED PROPERTIES

• Acid pKa: 19.49402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9550059
• LogD (pH = 7.4): 1.9572219
• Log P: 1.9572502
• Molar Refractivity: 65.5962 cm^3
• Polarizability: 24.978409 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%