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(2S)-2-Amino-3-(4-methylthiadiazol-5-yl)propanoic acid structure
(2S)-2-Amino-3-(4-methylthiadiazol-5-yl)propanoic acid structure

(2S)-2-Amino-3-(4-methylthiadiazol-5-yl)propanoic acid

Iupac Name:N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzamide
CAS No.:22662-39-1
Molecular Weight:626.01
1. Names and Identifiers
1.1 Name
(2S)-2-Amino-3-(4-methylthiadiazol-5-yl)propanoic acid
1.2 Synonyms

(2S)-2-Amino-3-(4-methyl-1,2,3-thiadiazol-5-yl)propanoic acid 1847517-33-2

1.3 CAS No.
22662-39-1
1.4 CID
31475
1.5 Molecular Formula
C7H13NO2S (isomer)
1.6 Inchi
InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
1.7 InChkey
NEMNPWINWMHUMR-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=C(C(=CC(=C3)I)I)O)Cl)Cl
1.9 Isomers Smiles
C1=CC(=CC=C1OC2=C(C=C(C=C2)NC(=O)C3=C(C(=CC(=C3)I)I)O)Cl)Cl
2. Properties
2.1 Melting Point
169 °C
2.2 Vapour
1.05E-11mmHg at 25°C
2.3 Refractive Index
1.752
3. 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

4. Computational chemical data
  • Molecular Weight:626.01g/mol
  • Molecular Formula:C7H13NO2S
  • Compound Is Canonicalized:True
  • Exact Mass:624.821
  • Monoisotopic Mass:624.821
  • Complexity:507
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:58.6A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB6MAAGAwAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgIwCAAADA6DmCAwxoLABgCI AiVSUACCCAAlJ0AIiAEGb8gMJjfHt5uGeWjm9BHI+Ye4yCCOAGAAAAIICAAAwAAABBAQAAAAAAAA AA==
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