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3,4-Dihydroxybenzaldehyde-d3 structure
3,4-Dihydroxybenzaldehyde-d3 structure

3,4-Dihydroxybenzaldehyde-d3

Iupac Name:(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,
3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one; phosphoric acid;
hydrate
CAS No.:654671-77-9
Molecular Weight:523.32408
1. Names and Identifiers
1.1 Name
3,4-Dihydroxybenzaldehyde-d3
1.2 Synonyms

4,5-dihydroxybenzaldehyde-2,3,6-d3 Droxidopa Impurity 30

1.3 CAS No.
654671-77-9
1.4 CID
11591741
1.5 Molecular Formula
C8H12Cl2N2 (isomer)
1.6 Inchi
InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1
1.7 InChkey
GQPYTJVDPQTBQC-KLQYNRQASA-N
1.8 Canonical Smiles
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N.O.OP(=O)(O)O
1.9 Isomers Smiles
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.O.OP(=O)(O)O
2. Properties
3.1 Precise Quality
523.10600
3.1 PSA
173.84000
3.1 logP
1.66180
3. Safety and Handling
4.1 Risk Statements
28-38-41-48-62-63
4.1 Safety Statements
24/25-26-28-36/37/39
4.1 RIDADR
NONH for all modes of transport
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
3,4-Dihydroxybenzaldehyde-d3 is an intermediate in synthesizing DL-threo-Droxidopa-d3 (D689953). It is an isotope labelled compound of DL-threo-Droxidopa (D689950), a synthetic amino acid precursor of Norepinephrine. An antiparkinson.
6. Computational chemical data
  • Molecular Weight:523.32408g/mol
  • Molecular Formula:C8H12Cl2N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:523.10553934
  • Monoisotopic Mass:523.10553934
  • Complexity:616
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:156
  • Heavy Atom Count:34
  • 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:3
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