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Mal-PEG4-VC-PAB-DMEA-PNU-159682 structure
Mal-PEG4-VC-PAB-DMEA-PNU-159682 structure

Mal-PEG4-VC-PAB-DMEA-PNU-159682

Iupac Name:2-[carbamimidoyl(methyl)amino]acetic acid;hydrate
CAS No.:6020-87-7
Molecular Weight:149.15
1. Names and Identifiers
1.1 Name
Mal-PEG4-VC-PAB-DMEA-PNU-159682
1.2 CAS No.
6020-87-7
1.3 CID
80116
1.4 Molecular Formula
C24H48O13 (isomer)
1.5 Inchi
InChI=1S/C4H9N3O2.H2O/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H2
1.6 InChkey
MEJYXFHCRXAUIL-UHFFFAOYSA-N
1.7 Canonical Smiles
CN(CC(=O)O)C(=N)N.O
1.8 Isomers Smiles
CN(CC(=O)O)C(=N)N.O
2. Properties
3.1 Melting point
292℃
3.1 Precise Quality
149.08000
3.1 PSA
99.64000
3.1 logP
-0.36800
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
MB7706000
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:149.15g/mol
  • Molecular Formula:C24H48O13
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:149.08004122
  • Monoisotopic Mass:149.08004122
  • Complexity:134
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.4
  • Heavy Atom Count:10
  • 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:2
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