dichloro-1,2,4-triazin-5-amine

• ChemBase ID: 239260
• Molecular Formular: C3H2Cl2N4
• Molecular Mass: 164.98078
• Monoisotopic Mass: 163.96565144
• SMILES: n1c(c(nnc1Cl)Cl)N
• Canonical SMILES: Clc1nnc(c(n1)N)Cl
• InChI: InChI=1S/C3H2Cl2N4/c4-1-2(6)7-3(5)9-8-1/h(H2,6,7,9)
• InChIKey: PHOGCRPGOBSSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-1,2,4-triazin-5-amine
• IUPAC Traditional name: dichloro-1,2,4-triazin-5-amine
• Synonyms: dichloro-1,2,4-triazin-5-amine; 3,6-DICHLORO-1,2,4-TRIAZIN-5-AMINE

Database IDs

• CAS Number: 823-62-1
• MDL Number: MFCD18250144
• PubChem SID: 164295170
• PubChem CID: 12841670

CALCULATED PROPERTIES

• Acid pKa: 16.124062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56826913
• LogD (pH = 7.4): 0.56826925
• Log P: 0.56826925
• Molar Refractivity: 38.9642 cm^3
• Polarizability: 13.024755 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%; 98%