2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]acetonitrile

• ChemBase ID: 252145
• Molecular Formular: C11H10N6
• Molecular Mass: 226.2373
• Monoisotopic Mass: 226.09669435
• SMILES: c1(nc(nc(n1)CC#N)N)Nc1ccccc1
• Canonical SMILES: N#CCc1nc(Nc2ccccc2)nc(n1)N
• InChI: InChI=1S/C11H10N6/c12-7-6-9-15-10(13)17-11(16-9)14-8-4-2-1-3-5-8/h1-5H,6H2,(H3,13,14,15,16,17)
• InChIKey: WUDAGWKSEJVISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]acetonitrile
• Synonyms: (4-amino-6-anilino-1,3,5-triazin-2-yl)acetonitrile

Database IDs

• CAS Number: 99845-72-4
• MDL Number: MFCD08246123
• PubChem SID: 164308055
• PubChem CID: 9156589

CALCULATED PROPERTIES

• Acid pKa: 11.012735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8929013
• LogD (pH = 7.4): 1.8981316
• Log P: 1.8983079
• Molar Refractivity: 65.548 cm^3
• Polarizability: 23.05813 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.85

Product Information

• Purity: 95%