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T6826135 structure
T6826135 structure

T6826135

CAS No.:3458-28-4
Molecular Weight:180.15588
1. Names and Identifiers
1.1 Name
T6826135
1.2 Synonyms

2-{[(1h-1,3-benzodiazol-2-yl)methyl]sulfanyl}-n-[1-(morpholin-4-yl)propan-2-yl]acetamide MCULE-7637198172 MOLPORT-009-587-539 Z994249328

1.3 CAS No.
3458-28-4
1.4 Molecular Formula
C12H11BrFN3O2 (isomer)
1.5 Inchi
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2
1.6 InChkey
GZCGUPFRVQAUEE-KVTDHHQDSA-N
1.7 Canonical Smiles
OCC(O)C(O)C(O)C(O)C=O
1.8 Isomers Smiles
O=CC(O)C(O)C(O)C(O)CO
2. Properties
3.1 Melting point
133-140℃
3.1 Refractive index
1.5730 (estimate)
3.1 Precise Quality
180.06300
3.1 PSA
118.22000
3.1 logP
-3.37880
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
S24/25
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:180.15588g/mol
  • Molecular Formula:C12H11BrFN3O2
  • Exact Mass:180.063388
  • Monoisotopic Mass:180.063388
  • Complexity:151
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:110
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:5
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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