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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediate
CID 61553406 structure
CID 61553406 structure

CID 61553406

Iupac Name:5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-
methoxybenzamide
CAS No.:10238-21-8
Molecular Weight:494.00352
1. Names and Identifiers
1.1 Name
CID 61553406
1.2 Synonyms

(3R)-3-AMINO-3-(2,5-DIMETHYLTHIOPHEN-3-YL)PROPANOIC ACID 1308327-36-7 AKOS010815859 ZINC49685231

1.3 CAS No.
10238-21-8
1.4 CID
3488
1.5 Molecular Formula
C7H3CLN4 (isomer)
1.6 Inchi
InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
1.7 InChkey
ZNNLBTZKUZBEKO-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
1.9 Isomers Smiles
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
2. 3D Conformer
3. Properties
3.1 Density
0.907±0.06 g/cm3(Predicted)
3.2 Melting Point
173-175°C
3.3 Refractive Index
1.628
4. Safety and Handling
4.1 Risk Statements
R20/21/22
4.2 Safety Statements
22-36/37/39
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

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

6. Computational chemical data
  • Molecular Weight:494.00352g/mol
  • Molecular Formula:C7H3CLN4
  • XLogP3-AA:4.8
  • Exact Mass:493.143819
  • Monoisotopic Mass:493.143819
  • Complexity:746
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:122
  • Heavy Atom Count:33
  • 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
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