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Home> Hot Product Listed G   > Guanidine, N-butyl-,hydrochloride (1:1)
1179-69-7 structure

Guanidine, N-butyl-,hydrochloride (1:1)

Iupac Name:(Z)-but-2-enedioate;2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron
CAS No.:1179-69-7
Molecular Weight:631.759
Molecular Formula:C20H26O6 (isomer)
Names and Identifiers
Synonyms

butylguanidine monohydrochloride Guanidine,butyl-, monohydrochloride (8CI,9CI) n-Butylguanidine hydrochloride

Inchi
InChI=1S/C22H29N3S2.2C4H4O4/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChkey
RVBRTNPNFYFDMZ-SPIKMXEPSA-N
Canonical Smiles
[H+].[H+].[H+].[H+].CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(=CC(=O)[O-])C(=O)[O-].C(=CC(=O)[O-])C(=O)[O-]
Properties
Density
1.32
Melting Point
62-64 deg C
Vapour
1.46E-12mmHg at 25°C
Safety and Handling
Safety Statements
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits very toxic fumes of NOx and SOx. Used as an antiemetic. See also MERCAPTANS.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:631.759g/mol
  • Molecular Formula:C20H26O6
  • Compound Is Canonicalized:True
  • Exact Mass:631.202
  • Monoisotopic Mass:631.202
  • Complexity:563
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:221A^2
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:7
  • CACTVS Substructure Key Fingerprint: AAADcfB7PABgAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgQAAAAACAjF0ASyyYMAAAiI ACTSSACCAAAhChAIiBwIZMgIZGLg0ZGUMAxggADoyYcQAAAAAAgAACAAAQAAEAAAQAACAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-512-63009836
  • Fax:86-512-63006936
  • Tel:1-631-5046093
  • Fax:1-631-6147828
 
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