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2-Pyrazinamine,3-ethynyl-

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  • Name 2-Pyrazinamine,3-ethynyl-
  • EINECSN/A
  • CAS No. 1005349-13-2
  • Density1.23 g/cm3
  • PSA51.80000
  • LogP0.62130
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC6H5N3
  • Boiling Point291 °C at 760 mmHg
  • Molecular Weight119.12
  • Flash Point154.7 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 1005349-13-2 (2-Amino-3-ethynylpyrazine)
  • Hazard SymbolsN/A
  • SynonymsN/A

2-Pyrazinamine,3-ethynyl- Specification

The 2-Pyrazinamine,3-ethynyl-, with its CAS registry number 1005349-13-2, has the systematic name of 3-Ethynylpyrazin-2-amine. And it has the molecular formula of C6H5N3.

The characteristics of 2-Pyrazinamine,3-ethynyl- are as follows: (1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.05; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 36.04; (8)ACD/KOC (pH 7.4): 36.04; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 51.8 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 33.02 cm3; (15)Molar Volume: 96.7 cm3; (16)Polarizability: 13.09×10-24cm3; (17)Surface Tension: 72.4 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 154.7 °C; (20)Enthalpy of Vaporization: 53.04 kJ/mol; (21)Boiling Point: 291 °C at 760 mmHg; (22)Vapour Pressure: 0.00201 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:C#Cc1c(nccn1)N
(2)InChI:InChI=1/C6H5N3/c1-2-5-6(7)9-4-3-8-5/h1,3-4H,(H2,7,9)
(3)InChIKey:JIXOVARXVOUXKF-UHFFFAOYAP
(4)Std. InChI:InChI=1S/C6H5N3/c1-2-5-6(7)9-4-3-8-5/h1,3-4H,(H2,7,9)
(5)Std. InChIKey:JIXOVARXVOUXKF-UHFFFAOYSA-N

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