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3,6-Pyridazinedicarboxylic acid,4-(1,3-diethyltetrahydro-1,3,2-diazaborin-2(1H)-yl)-, dimethyl ester structure
3,6-Pyridazinedicarboxylic acid,4-(1,3-diethyltetrahydro-1,3,2-diazaborin-2(1H)-yl)-, dimethyl ester structure

3,6-Pyridazinedicarboxylic acid,4-(1,3-diethyltetrahydro-1,3,2-diazaborin-2(1H)-yl)-, dimethyl ester

CAS No.:107438-79-9
Molecular Weight:424.402
1. Names and Identifiers
1.1 Name
3,6-Pyridazinedicarboxylic acid,4-(1,3-diethyltetrahydro-1,3,2-diazaborin-2(1H)-yl)-, dimethyl ester
1.2 CAS No.
107438-79-9
1.3 CID
441296
1.4 Molecular Formula
C5H6N2O6S?H3N (isomer)
1.5 Inchi
InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10?,11-,15+,17?,18?,19-,20-/m1/s1
1.6 InChkey
LMEHVEUFNRJAAV-MHIVRBJNSA-N
1.7 Canonical Smiles
CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O
1.8 Isomers Smiles
C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O
2. 3D Conformer
3. Properties
3.1 Vapour
1.09E-26mmHg at 25°C
3.2 Refractive Index
1.65
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:424.402g/mol
  • Molecular Formula:C5H6N2O6S?H3N
  • Compound Is Canonicalized:True
  • Exact Mass:424.137
  • Monoisotopic Mass:424.137
  • Complexity:925
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:149A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAaNEiRAAAAAAAAASJAAAAAAAGgAACAAAD1SwgAMCCAAABgAI AACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHK7vzPgAAAAAAAAAAAAAAAAAAAAYQADCAA AA==
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