2-amino-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile

• ChemBase ID: 267893
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(c(n(c2c1nc1c(n2)cccc1)CCOC)N)C#N
• Canonical SMILES: COCCn1c2nc3ccccc3nc2c(c1N)C#N
• InChI: InChI=1S/C14H13N5O/c1-20-7-6-19-13(16)9(8-15)12-14(19)18-11-5-3-2-4-10(11)17-12/h2-5H,6-7,16H2,1H3
• InChIKey: SRKNPOBWGCUDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(2-methoxyethyl)pyrrolo[2,3-b]quinoxaline-3-carbonitrile
• Synonyms: 2-amino-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile

Database IDs

• MDL Number: MFCD03418844
• PubChem SID: 164323803
• PubChem CID: 2427312

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4443053
• LogD (pH = 7.4): 1.4443145
• Log P: 1.4443146
• Molar Refractivity: 73.733 cm^3
• Polarizability: 29.712511 Å^3
• Polar Surface Area: 89.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%