4,6-dichloro-2-cyclopropylpyrimidine

• ChemBase ID: 54901
• Molecular Formular: C7H6Cl2N2
• Molecular Mass: 189.04194
• Monoisotopic Mass: 187.99080356
• SMILES: c1(nc(cc(n1)Cl)Cl)C1CC1
• Canonical SMILES: Clc1nc(nc(c1)Cl)C1CC1
• InChI: InChI=1S/C7H6Cl2N2/c8-5-3-6(9)11-7(10-5)4-1-2-4/h3-4H,1-2H2
• InChIKey: YBOWZANEONZCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-cyclopropylpyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-cyclopropylpyrimidine
• Synonyms: 4,6-Dichloro-2-cyclopropylpyrimidine

Database IDs

• CAS Number: 7043-09-6
• MDL Number: MFCD11046809
• PubChem SID: 162059664
• PubChem CID: 24903687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9850953
• LogD (pH = 7.4): 2.9850957
• Log P: 2.9850957
• Molar Refractivity: 46.4781 cm^3
• Polarizability: 17.2166 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.109

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >98%; 95%; 98%