4,6-dichloro-N-cyclopropyl-1,3,5-triazin-2-amine

• ChemBase ID: 244540
• Molecular Formular: C6H6Cl2N4
• Molecular Mass: 205.04464
• Monoisotopic Mass: 203.99695157
• SMILES: c1(nc(nc(n1)Cl)Cl)NC1CC1
• Canonical SMILES: Clc1nc(NC2CC2)nc(n1)Cl
• InChI: InChI=1S/C6H6Cl2N4/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H,9,10,11,12)
• InChIKey: BFZPFVIKDQXXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-cyclopropyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-cyclopropyl-1,3,5-triazin-2-amine
• Synonyms: 4,6-dichloro-N-cyclopropyl-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD10566402
• PubChem SID: 164300450
• PubChem CID: 22254066

CALCULATED PROPERTIES

• Acid pKa: 13.939621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2899613
• LogD (pH = 7.4): 2.2899613
• Log P: 2.2899613
• Molar Refractivity: 50.8698 cm^3
• Polarizability: 17.765673 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.708

Product Information

• Purity: 95%