6-(chloromethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 252017
• Molecular Formular: C6H10ClN5
• Molecular Mass: 187.6301
• Monoisotopic Mass: 187.06247303
• SMILES: c1(nc(nc(n1)CCl)N)N(C)C
• Canonical SMILES: ClCc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C6H10ClN5/c1-12(2)6-10-4(3-7)9-5(8)11-6/h3H2,1-2H3,(H2,8,9,10,11)
• InChIKey: WMWUQLMRNQGYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(chloromethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-(chloromethyl)-N,N-dimethyl-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 21320-37-6
• MDL Number: MFCD00463462
• PubChem SID: 164307927
• PubChem CID: 389996

CALCULATED PROPERTIES

• Acid pKa: 15.703089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5246102
• LogD (pH = 7.4): 1.5612704
• Log P: 1.5617585
• Molar Refractivity: 50.9202 cm^3
• Polarizability: 17.373182 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.54

Product Information

• Purity: 95%