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

• ChemBase ID: 252141
• Molecular Formular: C7H10N6
• Molecular Mass: 178.1945
• Monoisotopic Mass: 178.09669435
• SMILES: c1(nc(nc(n1)CC#N)N)N(C)C
• Canonical SMILES: N#CCc1nc(nc(n1)N)N(C)C
• InChI: InChI=1S/C7H10N6/c1-13(2)7-11-5(3-4-8)10-6(9)12-7/h3H2,1-2H3,(H2,9,10,11,12)
• InChIKey: MOVYTPJXZBDDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21320-38-7
• MDL Number: MFCD04222112
• PubChem SID: 164308051
• PubChem CID: 9391723

CALCULATED PROPERTIES

• Acid pKa: 11.037693
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76193357
• LogD (pH = 7.4): 0.8006542
• Log P: 0.8012874
• Molar Refractivity: 51.4904 cm^3
• Polarizability: 17.197424 Å^3
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -2.68

Product Information

• Purity: 95%