6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 35108
• Molecular Formular: C5H8ClN5
• Molecular Mass: 173.60352
• Monoisotopic Mass: 173.04682296
• SMILES: c1(nc(nc(n1)Cl)N)N(C)C
• Canonical SMILES: Nc1nc(Cl)nc(n1)N(C)C
• InChI: InChI=1S/C5H8ClN5/c1-11(2)5-9-3(6)8-4(7)10-5/h1-2H3,(H2,7,8,9,10)
• InChIKey: SIVRBYULLRGOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N,N-dimethyl-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 32998-04-2
• MDL Number: MFCD00460497
• PubChem SID: 160998415
• PubChem CID: 224971

CALCULATED PROPERTIES

• Acid pKa: 15.529093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3982971
• LogD (pH = 7.4): 1.4009385
• Log P: 1.4009724
• Molar Refractivity: 47.0412 cm^3
• Polarizability: 15.727079 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false