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Home> Hot Product Listed B   > BAS 00689647
118396-02-4 structure

BAS 00689647

Iupac Name:(1R,3R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CAS No.:118396-02-4
Molecular Weight:189.211
Molecular Formula:C22H13BRCLN3O (isomer)
Names and Identifiers
Synonyms

312735-13-0 AB00093096-01 AC1MEU45 AG-690/11741859 AKOS000635015 AKOS021997685 EU-0077445 F1011-1533 MCULE-4995408123 MOLPORT-001-943-304 N-(4-chlorophenyl)[6-(4-methoxyphenyl)-4-methyl-2-thioxo(1,3,6-trihydropyrimid in-5-yl)]carboxamide N-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide N-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide n-(4-chlorophenyl)-6-methyl-4-[4-(methyloxy)phenyl]-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide SR-01000486555 SR-01000486555-1 ST50237870

Inchi
InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5?,6-,7?,8-/m1/s1
InChkey
AIQMLBKBQCVDEY-BPMQMNFDSA-N
Canonical Smiles
C1CN2C(C(C(C2C1O)O)O)CO
Isomers Smiles
C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CO
Properties
Melting Point
148-149℃ (acetone )
Vapour
1.03E-08mmHg at 25°C
Refractive Index
1.647
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

Computational chemical data
  • Molecular Weight:189.211g/mol
  • Molecular Formula:C22H13BRCLN3O
  • Compound Is Canonicalized:True
  • Exact Mass:189.1
  • Monoisotopic Mass:189.1
  • Complexity:201
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.2A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAWAAAAAAAAHgAACAAACDzhgAYAAAMAAgAA AAAAAAAAAAAAAAAAAAAIAAADEAIAgAAEQAAHAACRAAHQ0KMAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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