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Ethanol, 2-amino-, nitrate, p-toluenesulfonate

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  • Name Ethanol, 2-amino-, nitrate, p-toluenesulfonate
  • EINECSN/A
  • CAS No. 13445-63-1
  • DensityN/A
  • PSA143.82000
  • LogP2.69940
  • SolubilityN/A
  • Melting Point132-133°
  • FormulaC9H14N2O6S
  • Boiling Point469.6 °C at 760 mmHg
  • Molecular Weight278.2823
  • Flash Point237.8 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 13445-63-1 (Itramin)
  • Hazard SymbolsN/A
  • SynonymsN/A

Ethanol, 2-amino-, nitrate, p-toluenesulfonate Specification

The CAS registry number of Ethanol, 2-amino-, nitrate, p-toluenesulfonate is 13445-63-1. This chemical is also named as 2-Aminoethyl nitrate 4-methylbenzenesulfonate (1:1). In addition, its molecular formula is C9H14N2O6S and molecular weight is 278.2823. Its IUPAC name is called 2-aminoethyl nitrate; 4-methylbenzenesulfonic acid. This chemical's classification codes are Drug; Therapeutic agent.

Physical properties about Ethanol, 2-amino-, nitrate, p-toluenesulfonate are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -2.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Flash Point: 237.8 °C; (13)Enthalpy of Vaporization: 77.12 kJ/mol; (14)Boiling Point: 469.6 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ccc(cc1)C.[O-][N+](=O)OCCN
(2)InChI: InChI=1/C7H8O3S.C2H6N2O3/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-7-4(5)6/h2-5H,1H3,(H,8,9,10);1-3H2
(3)InChIKey: HPPBBWMYZVALRK-UHFFFAOYAQ

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