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L-Valine,N-[5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoyl]- structure
L-Valine,N-[5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoyl]- structure

L-Valine,N-[5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoyl]-

Iupac Name:N,N-dimethylpyridin-4-amine
CAS No.:887925-31-7
Molecular Weight:122.16800
1. Names and Identifiers
1.1 Name
L-Valine,N-[5-(aminosulfonyl)-4-chloro-2-[(2-furanylmethyl)amino]benzoyl]-
1.2 CAS No.
887925-31-7
1.3 CID
14284
1.4 Molecular Formula
C29H41NO4S (isomer)
1.5 Inchi
InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
1.6 InChkey
VHYFNPMBLIVWCW-UHFFFAOYSA-N
1.7 Canonical Smiles
CN(C)C1=CC=NC=C1
1.8 Isomers Smiles
CN(C)C1=CC=NC=C1
2. Properties
2.1 Melting Point
108-113℃
2.2 Vapour
0.431mmHg at 25°C
2.3 Refractive Index
n20/D 1.431
3. Safety and Handling
3.1 Risk Statements
R24/25;R34
3.2 Safety Statements
S26;S28;S36/37/39;S45
3.3 HazardClass
8
3.3 Hazard Note
H302; H311; H315; H319; H335; H351
3.4 PackingGroup
II
3.5 Transport
UN 1760/2811
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:122.16800g/mol
  • Molecular Formula:C29H41NO4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:122.084
  • Monoisotopic Mass:122.084
  • Complexity:75
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:16.1A^2
  • Heavy Atom Count:9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAAAAAACAjBEgQ+wJMIEACg ADRnRACCgCAxAiAI2CA4ZJgIIGLA0dGEJAhggADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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N,N-dimethylpyridin-4-amine
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2018/04/10
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