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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Antibiotic and antimicrobial agents  /  Organic Intermediate
A3949/0168223 structure
A3949/0168223 structure

A3949/0168223

Iupac Name:2,2,2-trideuterio-1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CAS No.:65277-42-1
Molecular Weight:534.452
1. Names and Identifiers
1.1 Name
A3949/0168223
1.2 Synonyms

2-(pyridin-3-yl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one 2-(pyridin-3-yl)-5h-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one 2-pyridin-3-yl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one 2-pyridin-3-yl-1-thia-3,3a,9-triaza-cyclopenta[b]naphthalen-4-one AC1MKV4U AKOS005614852 BAS 12915170 MCULE-9375863566 MOLPORT-000-814-863 STK783567 STOCK5S-77774 ZINC4511388

1.3 CAS No.
65277-42-1
1.4 CID
456201
1.5 Molecular Formula
C24H19NS (isomer)
1.6 Inchi
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
1.7 InChkey
XMAYWYJOQHXEEK-OZXSUGGESA-N
1.8 Canonical Smiles
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
1.9 Isomers Smiles
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
2. 3D Conformer
3. Properties
3.1 Density
1.54±0.1 g/cm3(Predicted)
3.2 Melting Point
146℃
3.3 Vapour
6.41X10-14 mm Hg at 25 deg C (est)
3.4 Refractive Index
-10.5 ° (C=0.4, CHCl3)
4. Safety and Handling
4.1 Risk Statements
R25
4.2 Safety Statements
S36;S45
4.3 HazardClass
6.1(b)
4.4 Hazard Note
H301; H360F; H373; H410
4.5 PackingGroup
III
4.6 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P273 Avoid release to the environment.

P201 Obtain special instructions before use.

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

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

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

6. Computational chemical data
  • Molecular Weight:534.452g/mol
  • Molecular Formula:C24H19NS
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.3
  • Exact Mass:533.168
  • Monoisotopic Mass:533.168
  • Complexity:735
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:69.1A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:3
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7uAAGAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAAAB0AAAHgIAAAAADB7hmiY/3pcMFACo AjV3dACCiC0xN6AJyAAefoifbiLFu5u3OCjtxhPe6CewwKAOBEAAAACBAAAIgAAAAQIAAAAAAAAA AA==
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