Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 5   > 5-Benzothiazolamine,4,5,6,7-tetrahydro-N-methyl-, hydrochloride (1:1)
29883-15-6 structure

5-Benzothiazolamine,4,5,6,7-tetrahydro-N-methyl-, hydrochloride (1:1)

Iupac Name:2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
CAS No.:29883-15-6
Molecular Weight:457.432
Molecular Formula:C14H19NO3 (isomer)
Names and Identifiers
Synonyms

5-benzothiazolamine, 4,5,6,7-tetrahydro-n-methyl-, monohydrochloride 5-Benzothiazolamine,4,5,6,7-tetrahydro-N-methyl-, monohydrochloride (9CI) 6-methylamino-4,5,6,7-tetrahydrobenzothiazolemonochlorhydrate AC1L2SE5 JL 14389 jl 14839 JL-14389 jl-14839 n-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-amine hydrochloride

Inchi
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChkey
XUCIJNAGGSZNQT-SWRVSKMJSA-N
Canonical Smiles
C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Isomers Smiles
C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H](
[C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Properties
Density
0.971
Melting Point
223-226 DEG C
Boiling Point
292.8ºC at 760 mmHg
Vapour
3.35E-23mmHg at 25°C
Refractive Index
1.649
Alpha
-38.5 o (C=4, H2O)
Safety and Handling
Risk Statements
R22
Safety Statements
An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx and CN−.
HazardClass
6.1(b)
PackingGroup
III
Transport
2811
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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:457.432g/mol
  • Molecular Formula:C14H19NO3
  • Compound Is Canonicalized:True
  • Exact Mass:457.158
  • Monoisotopic Mass:457.158
  • Complexity:638
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:202A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAABAAAAHgAACAAADBSxmAMwCIAABgCQ BiBCAAACAAAgAAAIiAAACIgZtiKAMRiicAAlwAEPqA/A4KwOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:86-186-73256268
  • Fax:86-186-73256268
  • Tel:86-28-85249238
  • Fax:86-28-85377358
Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-311-66561638
  • Fax:86-311-66561638
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:86-186-73256268
  • Fax:86-186-73256268
  • Tel:86-28-85249238
  • Fax:86-28-85377358
 
<