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Home> Encyclopedia >   /  Blood System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Cardiovascular Agents  /  Organic Intermediate
1,3-Benzenedicarboxamide, 5-(acetylamino)-2,4,6-triiodo- structure
1,3-Benzenedicarboxamide, 5-(acetylamino)-2,4,6-triiodo- structure

1,3-Benzenedicarboxamide, 5-(acetylamino)-2,4,6-triiodo-

Iupac Name:(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CAS No.:62571-86-2
Molecular Weight:217.29
1. Names and Identifiers
1.1 Name
1,3-Benzenedicarboxamide, 5-(acetylamino)-2,4,6-triiodo-
1.2 CAS No.
62571-86-2
1.3 CID
44093
1.4 Molecular Formula
C7H9ClN4O2 (isomer)
1.5 Inchi
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
1.6 InChkey
FAKRSMQSSFJEIM-RQJHMYQMSA-N
1.7 Canonical Smiles
CC(CS)C(=O)N1CCCC1C(=O)O
1.8 Isomers Smiles
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
2. Properties
3.1 Melting point
104-108 °C(lit.)
3.1 Refractive index
-127.5 ° (C=1.7, EtOH)
3.1 Precise Quality
217.07700
3.1 PSA
96.41000
3.1 logP
0.56580
3. Safety and Handling
4.1 Symbol
GHS07, GHS08
4.1 Signal Word
Warning
4.1 Risk Statements
43-63-36/37/38-40
4.1 Safety Statements
36/37-37/39-26-36-22
4.1 Hazard Declaration
H317-H361
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280
4.1 WGK Germany
2
4.1 RTECS
UY0550000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Reproductive toxicity, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:217.29g/mol
  • Molecular Formula:C7H9ClN4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:217.07726451
  • Monoisotopic Mass:217.07726451
  • Complexity:244
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.6
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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