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Glutamic acid,N,N'-(6-chloro-s-triazine-2,4-diyl)di-, tetrabutyl ester, L- (8CI) structure
Glutamic acid,N,N'-(6-chloro-s-triazine-2,4-diyl)di-, tetrabutyl ester, L- (8CI) structure

Glutamic acid,N,N'-(6-chloro-s-triazine-2,4-diyl)di-, tetrabutyl ester, L- (8CI)

Iupac Name:6-amino-1,3-dimethylpyrimidine-2,4-dione
CAS No.:6642-31-5
Molecular Weight:155.157
1. Names and Identifiers
1.1 Name
Glutamic acid,N,N'-(6-chloro-s-triazine-2,4-diyl)di-, tetrabutyl ester, L- (8CI)
1.2 Synonyms

1,5-dibutyl 2-({4-chloro-6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-1,3,5-triazin-2-yl}amino)pentanedioate AC1L5EYZ dibutyl 2-[[4-chloro-6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)amino]-1,3,5-triazin-2-yl]amino]pentanedioate dibutyl2-[[4-[1,3-bis propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]pentanedioate LP107947 NSC 17437 nsc17437 tetrabutyl 2,2'-[(6-chloro-1,3,5-triazine-2,4-diyl)diazanediyl]dipentanedioate (non-preferred name) tetrabutyl 2,2'-[(6-chloro-1,3,5-triazine-2,4-diyl)diimino]dipentanedioate(non-preferred name)

1.3 CAS No.
6642-31-5
1.4 CID
81152
1.5 Molecular Formula
C10H14N6O6 (isomer)
1.6 Inchi
InChI=1S/C6H9N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,7H2,1-2H3
1.7 InChkey
VFGRNTYELNYSKJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1C(=CC(=O)N(C1=O)C)N
1.9 Isomers Smiles
CN1C(=CC(=O)N(C1=O)C)N
2. Properties
3.1 Density
1.005
3.2 Melting Point
295℃
3.3 Refractive Index
1.55
3.4 Flash Point
185.6°C
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.2 Safety Statements
S22;S26;S36/37/39
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:155.157g/mol
  • Molecular Formula:C10H14N6O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.1
  • Exact Mass:155.069476538
  • Monoisotopic Mass:155.069476538
  • Complexity:246
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66.6
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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