2-chloro-5-ethynylpyrimidin-4-amine

• ChemBase ID: 801357
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: c1(c(nc(nc1)Cl)N)C#C
• Canonical SMILES: C#Cc1cnc(nc1N)Cl
• InChI: InChI=1S/C6H4ClN3/c1-2-4-3-9-6(7)10-5(4)8/h1,3H,(H2,8,9,10)
• InChIKey: TWHYSQQUHYMYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-ethynylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-ethynylpyrimidin-4-amine
• Synonyms: 2-CHLORO-5-ETHYNYLPYRIMIDIN-4-AMINE

CALCULATED PROPERTIES

• Acid pKa: 19.711187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8745606
• LogD (pH = 7.4): 0.8746515
• Log P: 0.8746527
• Molar Refractivity: 38.4071 cm^3
• Polarizability: 14.297558 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%