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Home> Hot Product Listed M   > MOLPORT-005-312-782
131-48-6 structure

MOLPORT-005-312-782

Iupac Name:5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CAS No.:131-48-6
Molecular Weight:309.27000
Molecular Formula:C10H9F3O2 (isomer)
Names and Identifiers
Synonyms

0838AF 2-amino-n,n-diethylpropanamide hydrochloride 2-Amino-N,N-Diethylpropanamide Hydrochloride(WX600320) AC1Q39RQ AK-75471 EN300-39636 OR149687

Inchi
InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)
InChkey
SQVRNKJHWKZAKO-UHFFFAOYSA-N
Canonical Smiles
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
Isomers Smiles
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
Properties
Melting Point
184-186°C (dec.)(lit.)
Vapour
5.5E-30mmHg at 25°C
Refractive Index
-32 ° (C=1, H2O)
Alpha
-32 o (C=2,WATER)
HS Code
2932999099
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22-S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 131-48-6 EC: MOLPORT-005-312-782 ·ECHA C&L Inventory for CAS: CAS: 131-48-6 EC: MOLPORT-005-312-782
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

Computational chemical data
  • Molecular Weight:309.27000g/mol
  • Molecular Formula:C10H9F3O2
  • Compound Is Canonicalized:True
  • Exact Mass:309.106
  • Monoisotopic Mass:309.106
  • Complexity:403
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:177A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCALABgAI AAGQGAIAAAAAAAAAAIFIAAATEBIAgAQHQAAHFgCXAAH6+aeQAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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