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N-[(1-isobutyl-1H-pyrazol-4-yl)methyl]-3-methoxy-1-methyl-1H-pyrazol-4-amine structure
N-[(1-isobutyl-1H-pyrazol-4-yl)methyl]-3-methoxy-1-methyl-1H-pyrazol-4-amine structure

N-[(1-isobutyl-1H-pyrazol-4-yl)methyl]-3-methoxy-1-methyl-1H-pyrazol-4-amine

Iupac Name:(2S)-5-oxopyrrolidine-2-carboxylic acid
CAS No.:98-79-3
Molecular Weight:129.11398
1. Names and Identifiers
1.1 Name
N-[(1-isobutyl-1H-pyrazol-4-yl)methyl]-3-methoxy-1-methyl-1H-pyrazol-4-amine
1.2 CAS No.
98-79-3
1.3 CID
7405
1.4 Inchi
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
1.5 InChkey
ODHCTXKNWHHXJC-VKHMYHEASA-N
1.6 Canonical Smiles
C1CC(=O)NC1C(=O)O
1.7 Isomers Smiles
C1CC(=O)N[C@@H]1C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
152-162℃
3.2 Boiling Point
413.3±45.0 °C(Predicted)
3.3 Refractive Index
-10 ° (C=5, H2O)
3.4 Alpha
-27.5 o (C=10, 1 N NAOH)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S36
4.3 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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

Response

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

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:129.11398g/mol
  • Molecular Formula:
  • Exact Mass:129.042593
  • Monoisotopic Mass:129.042593
  • Complexity:154
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:66.4
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:1
  • 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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