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ZINC52826169 structure
ZINC52826169 structure

ZINC52826169

Iupac Name:(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CAS No.:87-78-5
Molecular Weight:182.17200
1. Names and Identifiers
1.1 Name
ZINC52826169
1.2 Synonyms

MCULE-8425606239 MOLPORT-019-663-004 n-benzyl-2-[(carbamoylmethyl)(cyclopentyl)amino]-n-methylacetamide Z648487032

1.3 CAS No.
87-78-5
1.4 CID
6251
1.5 Molecular Formula
C14H12N2O2S (isomer)
1.6 Inchi
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
1.7 InChkey
FBPFZTCFMRRESA-KVTDHHQDSA-N
1.8 Canonical Smiles
C(C(C(C(C(CO)O)O)O)O)O
1.9 Isomers Smiles
C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
2. Properties
3.1 Melting point
166-168ºC
3.1 Refractive index
1.597
3.1 Precise Quality
182.07900
3.1 PSA
121.38000
3.1 logP
-3.58540
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25-S22
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:182.17200g/mol
  • Molecular Formula:C14H12N2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:182.07903816
  • Monoisotopic Mass:182.07903816
  • Complexity:105
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:121
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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