2-chloro-5-ethynylpyridin-4-amine

• ChemBase ID: 53718
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c(c(C#C)cnc1Cl)N
• Canonical SMILES: Nc1cc(Cl)ncc1C#C
• InChI: InChI=1S/C7H5ClN2/c1-2-5-4-10-7(8)3-6(5)9/h1,3-4H,(H2,9,10)
• InChIKey: GABAOHKTDADMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-ethynylpyridin-4-amine
• IUPAC Traditional name: 2-chloro-5-ethynylpyridin-4-amine
• Synonyms: 2-Chloro-5-ethynylpyridin-4-amine

Database IDs

• MDL Number: MFCD18157668
• PubChem SID: 162058481
• PubChem CID: 53396472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88759196
• LogD (pH = 7.4): 0.9015238
• Log P: 0.90170455
• Molar Refractivity: 39.6399 cm^3
• Polarizability: 15.082456 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%