4-chloro-6-(piperazin-1-yl)pyrimidine

• ChemBase ID: 276634
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1(cc(ncn1)Cl)N1CCNCC1
• Canonical SMILES: Clc1ncnc(c1)N1CCNCC1
• InChI: InChI=1S/C8H11ClN4/c9-7-5-8(12-6-11-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
• InChIKey: YUDWNXPKSXBXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(piperazin-1-yl)pyrimidine
• Synonyms: 4-chloro-6-(piperazin-1-yl)pyrimidine; 6-(PIPERAZIN-1-YL)-4-CHLOROPYRIMIDINE

Database IDs

• CAS Number: 203519-89-5
• MDL Number: MFCD09607730
• PubChem SID: 164332544
• PubChem CID: 16092266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9030454
• LogD (pH = 7.4): -0.31941944
• Log P: 1.0405303
• Molar Refractivity: 54.0859 cm^3
• Polarizability: 19.803524 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%; 98%