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2-cyclopropyl-n-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-benzoxazol-5-amine structure
2-cyclopropyl-n-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-benzoxazol-5-amine structure

2-cyclopropyl-n-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-benzoxazol-5-amine

Iupac Name:(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CAS No.: 20831-76-9
Molecular Weight:356.327
Modify Date.: 2022-02-23 11:00
1. Names and Identifiers
1.1 Name
2-cyclopropyl-n-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-benzoxazol-5-amine
1.2 Synonyms

MCULE-9335720799 MOLPORT-019-651-552 Z369416012

1.3 CAS No.
20831-76-9
1.4 CID
88708
1.5 Molecular Formula
C13H30Cl2N2 (isomer)
1.6 Inchi
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
1.7 InChkey
DUAGQYUORDTXOR-GPQRQXLASA-N
1.8 Canonical Smiles
C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)CO)O)O)O
1.9 Isomers Smiles
C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
2. Properties
3.1 Melting point
191℃
3.1 Refractive index
1.623
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
356.11100
3.1 PSA
134.91000
3.1 logP
-1.67150
3. Safety and Handling
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight: 356.327g/mol
  • Molecular Formula: C13H30Cl2N2
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.2
  • Exact Mass: 356.11073221
  • Monoisotopic Mass: 356.11073221
  • Complexity: 598
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 135
  • Heavy Atom Count: 25
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAkQIAAAAAAAACAAAAAGgAACAAADRSwgAMACAAABgCIAiDSCAAACAAgIAAICAEAAEgZFBIAIQAiUAAFwAAPoIPIZAwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation