5-chloro-3-ethynylpyridin-2-amine

• ChemBase ID: 43300
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: n1c(c(C#C)cc(c1)Cl)N
• Canonical SMILES: C#Cc1cc(Cl)cnc1N
• InChI: InChI=1S/C7H5ClN2/c1-2-5-3-6(8)4-10-7(5)9/h1,3-4H,(H2,9,10)
• InChIKey: MJENWHNACWVDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-ethynylpyridin-2-amine
• IUPAC Traditional name: 5-chloro-3-ethynylpyridin-2-amine
• Synonyms: 5-Chloro-3-ethynyl-2-pyridinamine; 5-chloro-3-ethynylpyridin-2-amine

Database IDs

• CAS Number: 866318-88-9
• MDL Number: MFCD10758079
• PubChem SID: 162048063
• PubChem CID: 25918667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2646341
• LogD (pH = 7.4): 1.27584
• Log P: 1.2759849
• Molar Refractivity: 38.8921 cm^3
• Polarizability: 15.032653 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%