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

• ChemBase ID: 252020
• Molecular Formular: C7H12ClN5
• Molecular Mass: 201.65668
• Monoisotopic Mass: 201.07812309
• SMILES: n1c(nc(nc1C(Cl)C)N)N(C)C
• Canonical SMILES: Nc1nc(nc(n1)C(Cl)C)N(C)C
• InChI: InChI=1S/C7H12ClN5/c1-4(8)5-10-6(9)12-7(11-5)13(2)3/h4H,1-3H3,(H2,9,10,11,12)
• InChIKey: SDSCOBGYAUKKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98336-32-4
• MDL Number: MFCD07847847
• PubChem SID: 164307930
• PubChem CID: 16227072

CALCULATED PROPERTIES

• Acid pKa: 15.692585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0556803
• LogD (pH = 7.4): 2.0858555
• Log P: 2.0862544
• Molar Refractivity: 55.4141 cm^3
• Polarizability: 19.194788 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.01

Product Information

• Purity: 95%