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Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]- structure
Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]- structure

Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]-

Iupac Name:1-(4-butoxyphenyl)-3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]urea
CAS No.:119034-04-7
Molecular Weight:314.38218
1. Names and Identifiers
1.1 Name
Hydrazinecarboxamide,N-(4-butoxyphenyl)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]-
1.2 Synonyms

1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-butoxyphenyl)semicarbazone Hydrazinecarboxamide, N-(4-butoxyphenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)- Hydrazinecarboxamide, N-(4-butoxyphenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)- (9CI) Semicarbazide, 4-(p-butoxyphenyl)-1-((1-methyl-2-pyrrolyl)methylene)-

1.3 CAS No.
119034-04-7
1.4 CID
9589544
1.5 Molecular Formula
C17H22N4O2 (isomer)
1.6 Inchi
InChI=1S/C17H22N4O2/c1-3-4-12-23-16-9-7-14(8-10-16)19-17(22)20-18-13-15-6-5-11-21(15)2/h5-11,13H,3-4,12H2,1-2H3,(H2,19,20,22)/b18-13+
1.7 InChkey
FUTZHENNQQZZGL-QGOAFFKASA-N
1.8 Canonical Smiles
CCCCOC1=CC=C(C=C1)NC(=O)NN=CC2=CC=CN2C
1.9 Isomers Smiles
CCCCOC1=CC=C(C=C1)NC(=O)N/N=C/C2=CC=CN2C
2. Properties
2.1 Density
1.13
2.1 Boiling point
°Cat760mmHg
2.1 Refractive index
1.571
2.1 Flash Point
°C
3. Safety and Handling
3.1 Safety Statements
A poison by ingestion. When heated to decomposition it emits toxic vapors of NOx.
3.1 Safety

A poison by ingestion. When heated to decomposition it emits toxic vapors of NOx.

3.2 Specification

 Semicarbazide, 4-(p-butoxyphenyl)-1-((1-methyl-2-pyrrolyl)methylene)- (CAS NO.119034-04-7) is also called as  1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-butoxyphenyl)semicarbazone ; Hydrazinecarboxamide, N-(4-butoxyphenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)- (9CI) .

3.3 Toxicity
1.    

orl-mus LD50:550 µg/kg

    YHHPAL    Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. 24 (1989),822.
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:314.38218g/mol
  • Molecular Formula:C17H22N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:314.17427596
  • Monoisotopic Mass:314.17427596
  • Complexity:381
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:67.6
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1