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Benzenemethanamine, N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-α,α-diphenyl- structure
Benzenemethanamine, N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-α,α-diphenyl- structure

Benzenemethanamine, N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-α,α-diphenyl-

Iupac Name:trisodium;[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CAS No.: 116295-90-0
Molecular Weight:586.12
Modify Date.: 2021-08-10 18:40
1. Names and Identifiers
1.1 Name
Benzenemethanamine, N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-α,α-diphenyl-
1.2 CAS No.
116295-90-0
1.3 CID
16218792
1.4 Molecular Formula
C12H20N2O6 (isomer)
1.5 Inchi
InChI=1S/C9H15N2O15P3.3Na.2H2O/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18);;;;2*1H2/q;3*+1;;/p-3/t4-,6-,7-,8-;;;;;/m1...../s1
1.6 InChkey
KIYVKLDQLQZXKH-GTIFRNKBSA-K
1.7 Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O.O.O.[Na+].[Na+].[Na+]
1.8 Isomers Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O.O.O.[Na+].[Na+].[Na+]
2. Properties
3.1 Melting point
>140 °C (dec.)(lit.)
3.1 Precise Quality
585.93500
3.1 PSA
320.75000
3.1 logP
-1.31490
3. Safety and Handling
4.1 Risk Statements
20/21/22-68/20/21/22
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 586.12g/mol
  • Molecular Formula: C12H20N2O6
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 585.93549089
  • Monoisotopic Mass: 585.93549089
  • Complexity: 820
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 17
  • Topological Polar Surface Area: 269
  • Heavy Atom Count: 34
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 6
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