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2-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol structure
2-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol structure

2-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol

Iupac Name:(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CAS No.:51-48-9
Molecular Weight:776.87
1. Names and Identifiers
1.1 Name
2-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol
1.2 CAS No.
51-48-9
1.3 CID
5819
1.4 Molecular Formula
C32H64O2 (isomer)
1.5 Inchi
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
1.6 InChkey
XUIIKFGFIJCVMT-LBPRGKRZSA-N
1.7 Canonical Smiles
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
1.8 Isomers Smiles
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N
2. Properties
3.1 Melting point
235 °C
3.1 Refractive index
1.795
3.1 Vapour pressure
2.05X10-16 mm Hg at 25 deg C (est)
3.1 Precise Quality
776.68700
3.1 PSA
92.78000
3.1 logP
5.25760
3. Safety and Handling
4.1 Symbol
GHS02, GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
40-39/23/24/25-23/24/25-11
4.1 Safety Statements
22-24/25-36-45-36/37-16
4.1 Hazard Class
IRRITANT
4.1 Hazard Declaration
H225-H301 + H311 + H331-H370
4.1 RIDADR
UN1230 - class 3 - PG 2 - Methanol, solution
4.1 Caution Statement
P210-P260-P280-P301 + P310 + P330-P302 + P352 + P312-P370 + P378
4.1 WGK Germany
3
4.1 RTECS
YP2833500
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:776.87g/mol
  • Molecular Formula:C32H64O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:776.6867
  • Monoisotopic Mass:776.6867
  • Complexity:420
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:92.8
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Uses of Levothyroxine Mar 03 2021
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