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Triptopane structure
Triptopane structure

Triptopane

CAS No.:923561-03-9
Molecular Weight:232.43500
1. Names and Identifiers
1.1 Name
Triptopane
1.2 Synonyms

1954-56-9 2-amino-3-(1H-indol-2-yl)propanoic acid 6912-86-3 a-amino-1H-Indole-2-propanoic acid alpha-Amino-1H-indole-2-propionic acid alpha-amino-beta-indolylpropionic acid α-Amino-1H-indole-2-propionic acid

1.3 CAS No.
923561-03-9
1.4 CID
21903058
1.5 Molecular Formula
C11H15N (isomer)
1.6 Inchi
InChI=1S/C12H28O2Si/c1-7-9-13-15(11(3)4,12(5)6)14-10-8-2/h11-12H,7-10H2,1-6H3
1.7 InChkey
LLBLHAHQBJSHED-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCO[Si](C(C)C)(C(C)C)OCCC
1.9 Isomers Smiles
CCCO[Si](C(C)C)(C(C)C)OCCC
2. Properties
3.1 Density
1.259
3.2 Boiling Point
491.5°C at 760 mmHg
3.3 Color/Form
Leaflets or plates from dilute alcohol
White to slightly yellowish-white ... crystals or crystalline powder
3.4 Solubility
Slightly soluble in acetic acid, ethanol; insoluble in ethyl ether
Solubility in water: 0.23 g/L at 0 deg C, 11.4 g/L at 25 deg C, 17.1 g/L at 50 deg C, 27.95 g/L at 75 deg C, 49.9 g/L at 100 deg C
Soluble 1 in 100 of water; very slightly soluble in alcohol; practically insoluble chloroform and ether; soluble in hot alcohol and solutions of dilute acids and alkali hydroxides.
3.5 Spectral Properties
Specific optical rotation: -31.5 deg at 23 deg C/D (water, 1%), +2.4 deg at 20 deg C/D (hydrochloric acid, 0.5 N); +0.15 deg at 20 deg C/D (sodium hydroxide, 2.43% in 0.5 N)
Specific optical rotation: +6.1 deg at 20 deg C/D (In Sodium hydroxide, 11%)
MAX ABSORPTION (WATER): 280 NM (LOG E= 3.72)
UV: 17157 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 582 (Sadtler Research Laboratories Spectral Collection)
MASS: 25370 (NIST/EPA/MSDC Mass Spectral Database, 1990 version); 1707 (National Bureau of Standards)
3. Safety and Handling
4.1 DisposalMethods
SRP: Criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
SRP: At the time of review, regulatory criteria for small quantity disposal are subject to significant revision, however, household quantities of waste pharmaceuticals may be managed as follows: Mix with wet cat litter or coffee grounds, double bag in plastic, discard in trash.
SRP: Expired or waste pharmaceuticals shall carefully take into consideration applicable DEA, EPA, and FDA regulations. It is not appropriate to dispose by flushing the pharmaceutical down the toilet or discarding to trash. If possible return the pharmaceutical to the manufacturer for proper disposal being careful to properly label and securely package the material. Alternatively, the waste pharmaceutical shall be labeled, securely packaged and transported by a state licensed medical waste contractor to dispose by burial in a licensed hazardous or toxic waste landfill or incinerator.
4.2 Exposure Standards and Regulations
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: tryptophan is included in weight control drug products.
4.3 Formulations/Preparations
Grades: Reagent; Technical; Food Chemicals Codex /Tryptophan/
(L)-Tryptophan with plant oils in soft gelatin capsules.
4.4 Octanol/Water Partition Coefficient
log Kow = -1.06
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:232.43500g/mol
  • Molecular Formula:C11H15N
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:232.185856666
  • Monoisotopic Mass:232.185856666
  • Complexity:140
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:18.5
  • Heavy Atom Count:15
  • 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