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2,5-Dihexyl-1,4-benzene-diboronic acid ethylene glycol ester structure
2,5-Dihexyl-1,4-benzene-diboronic acid ethylene glycol ester structure

2,5-Dihexyl-1,4-benzene-diboronic acid ethylene glycol ester

Iupac Name:[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CAS No.: 130-40-5
Molecular Weight:456.348
Modify Date.: 2022-03-07 16:41
1. Names and Identifiers
1.1 Name
2,5-Dihexyl-1,4-benzene-diboronic acid ethylene glycol ester
1.2 Synonyms

1,3,2-Dioxaborolane, 2,2'-(2,5-dihexyl-1,4-phenylene)bis- 2,5-Bis(hexyl)-1,4-benzenebis(boronic acid)ethylene 2,5-Dihexyl-1,4-benzene-diboronic acid ethylene glycol ester

1.3 CAS No.
130-40-5
1.4 CID
23666409
1.5 Molecular Formula
C10H17N (isomer)
1.6 Inchi
InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1
1.7 InChkey
OHSHFZJLPYLRIP-BMZHGHOISA-M
1.8 Canonical Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)[O-])O)O)O.[Na+]
1.9 Isomers Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O.[Na+]
2. Properties
3.1 Melting point
>300 oC
3.1 Refractive index
41 ° (C=1.5, 5mol/L HCl)
3.1 Precise Quality
478.08700
3.1 PSA
220.73000
3.1 logP
-1.12000
3. Safety and Handling
4.1 Risk Statements
R36/38
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 456.348g/mol
  • Molecular Formula: C10H17N
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 478.08655951
  • Monoisotopic Mass: 478.08655951
  • Complexity: 856
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 204
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 3
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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