1-(4-cyanophenyl)guanidine

• ChemBase ID: 165128
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: c1cc(ccc1NC(=N)N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C8H8N4/c9-5-6-1-3-7(4-2-6)12-8(10)11/h1-4H,(H4,10,11,12)
• InChIKey: BTDGLZSKNFJBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)guanidine
• IUPAC Traditional name: 1-(4-cyanophenyl)guanidine
• Synonyms: N-(4-Cyanophenyl)guanidine; N-(4-Cyanophenyl)guanidine; N-(4-氰苯基)胍

Database IDs

• CAS Number: 5637-42-3
• MDL Number: MFCD16251323
• PubChem SID: 162259261
• PubChem CID: 17747914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6092573
• LogD (pH = 7.4): -1.4288679
• Log P: 0.803335
• Molar Refractivity: 57.9134 cm^3
• Polarizability: 16.996025 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 155-162°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C982120

An intermediate in the preparation of Etravirine