2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile

• ChemBase ID: 152909
• Molecular Formular: C17H12N6
• Molecular Mass: 300.31738
• Monoisotopic Mass: 300.11234441
• SMILES: c1ccc2c(c1)nc1c(c(n(c1n2)c1ccc(cc1)N)N)C#N
• Canonical SMILES: N#Cc1c(N)n(c2c1nc1ccccc1n2)c1ccc(cc1)N
• InChI: InChI=1S/C17H12N6/c18-9-12-15-17(22-14-4-2-1-3-13(14)21-15)23(16(12)20)11-7-5-10(19)6-8-11/h1-8H,19-20H2
• InChIKey: UPPPLIFDTZWWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
• IUPAC Traditional name: 2-amino-1-(4-aminophenyl)pyrrolo[2,3-b]quinoxaline-3-carbonitrile
• Synonyms: 2-Amino-1-(4-aminophenyl)-1H-pyrrolo(2,3-b)quinoxaline-3-carbonitrile; 2-氨基-1-(4-氨基苯基)-1H-吡咯并(2,3-b)喹喔啉-3-甲腈

Database IDs

• CAS Number: 301358-46-3
• MDL Number: MFCD00398567
• PubChem SID: 24880684; 162247052
• PubChem CID: 911015

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7454003
• LogD (pH = 7.4): 1.8517605
• Log P: 1.8533
• Molar Refractivity: 97.4868 cm^3
• Polarizability: 35.03567 Å^3
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H12N6

DETAILS

Sigma Aldrich - 573590

Packaging
1 g in glass bottle