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Home> Encyclopedia >   /  Nitrogen Fertilizer  /  Urea  /  Others  /  Pharmaceutical Intermediates  /  Organic Fertilizer
N6-(((E)-3-(((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)amino)-2-methylacryloyl)carbamoyl)-L-lysine structure
N6-(((E)-3-(((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)amino)-2-methylacryloyl)carbamoyl)-L-lysine structure

N6-(((E)-3-(((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)amino)-2-methylacryloyl)carbamoyl)-L-lysine

Iupac Name:urea
CAS No.:57-13-6
Molecular Weight:60.05526
1. Names and Identifiers
1.1 Name
N6-(((E)-3-(((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)amino)-2-methylacryloyl)carbamoyl)-L-lysine
1.2 CAS No.
57-13-6
1.3 CID
1176
1.4 Molecular Formula
C19H19NO3 (isomer)
1.5 Inchi
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
1.6 InChkey
XSQUKJJJFZCRTK-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=O)(N)N
1.8 Isomers Smiles
C(=O)(N)N
2. Properties
3.1 Melting point
131-135℃
3.1 Refractive index
n20/D 1.40
3.1 Vapour pressure
1.20e-05 mmHg
3.1 Precise Quality
60.03240
3.1 PSA
69.11000
3.1 logP
0.42440
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 RIDADR
Not regulated
4.1 WGK Germany
1
4.1 RTECS
YR6250000
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:60.05526g/mol
  • Molecular Formula:C19H19NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.4
  • Exact Mass:60.032362755
  • Monoisotopic Mass:60.032362755
  • Complexity:29
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:69.1
  • Heavy Atom Count:4
  • 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
6. Question & Answer
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