6-chloro-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 135385
• Molecular Formular: C6H10ClN5
• Molecular Mass: 188.6235089
• Monoisotopic Mass: 188.05950792
• SMILES: CC(C)Nc1nc(nc(n1)Cl)[15NH2]
• Canonical SMILES: CC(Nc1nc([15NH2])nc(n1)Cl)C
• InChI: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)/i8+1
• InChIKey: DFWFIQKMSFGDCQ-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: desethylatrazine
• Synonyms: 4-Amino-15N-2-chloro-6-isopropylamino-1,3,5-triazine; 4-氨基-15N-2-氯-6-异丙氨基-1,3,5-三嗪

Database IDs

• MDL Number: MFCD01075613
• PubChem SID: 24882001; 162229659
• PubChem CID: 16217573

CALCULATED PROPERTIES

• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.58442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5358521
• LogD (pH = 7.4): 1.5390487
• Log P: 1.5390896
• Molar Refractivity: 51.9738 cm^3
• Polarizability: 17.54558 Å^3

PROPERTIES

Physical Property

• Melting Point: 119 °C(lit.)
• Mass Shift: M+1

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 188.61 by atom % calculation
• Empirical Formula (Hill Notation): C6H10Cl15NN4

DETAILS

Sigma Aldrich - 608866

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.