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T6894231 structure
T6894231 structure

T6894231

Iupac Name:(2S,4R)-pentane-1,2,3,4,5-pentol
CAS No.:16277-71-7
Molecular Weight:152.15
1. Names and Identifiers
1.1 Name
T6894231
1.2 Synonyms

2-methyl-n-{4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl}cyclopropane-1-carboxamide MCULE-8000347924 MOLPORT-009-303-351 Z384691046

1.3 CAS No.
16277-71-7
1.4 CID
827
1.5 Molecular Formula
C18H24N4O3 (isomer)
1.6 Inchi
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2
1.7 InChkey
HEBKCHPVOIAQTA-UHFFFAOYSA-N
1.8 Canonical Smiles
C(C(C(C(CO)O)O)O)O
1.9 Isomers Smiles
C(C(C(C(CO)O)O)O)O
2. Properties
3.1 Melting point
94-97 °C(lit.)
3.1 Vapour pressure
2.47X10-3 mm Hg at 25 °C (est)
3.1 Precise Quality
152.06800
3.1 PSA
101.15000
3.1 logP
-2.94630
3. Safety and Handling
4.1 WGK Germany
2
4.1 RTECS
ZF0800000
4. 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

5. Computational chemical data
  • Molecular Weight:152.15g/mol
  • Molecular Formula:C18H24N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:152.06847348
  • Monoisotopic Mass:152.06847348
  • Complexity:76.1
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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