6-chloro-2-cyclopropylpyrimidin-4-amine

• ChemBase ID: 54907
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: c1(nc(cc(n1)Cl)N)C1CC1
• Canonical SMILES: Nc1cc(Cl)nc(n1)C1CC1
• InChI: InChI=1S/C7H8ClN3/c8-5-3-6(9)11-7(10-5)4-1-2-4/h3-4H,1-2H2,(H2,9,10,11)
• InChIKey: WBQKIWSXIDSZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-cyclopropylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-cyclopropylpyrimidin-4-amine
• Synonyms: 6-Chloro-2-cyclopropylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD19105247
• PubChem SID: 162059670
• PubChem CID: 56773426

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9634919
• LogD (pH = 7.4): 1.9730467
• Log P: 1.9731699
• Molar Refractivity: 45.6259 cm^3
• Polarizability: 16.371124 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%