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Home> Hot Product Listed M   > MOLPORT-005-761-752
95058-81-4 structure

MOLPORT-005-761-752

CAS No.:95058-81-4
Molecular Weight:263.198146
Molecular Formula:C14H15N3O2S2 (isomer)
Names and Identifiers
Synonyms

1-({4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl}methyl)-5-methyl-2,3-dihydro-1h-indole-2,3-dione 1-({4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl}methyl)-5-methylindole-2,3-dione MCULE-7160908205 T5936954 Z118118852

Inchi
InChI=1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
Canonical Smiles
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
Isomers Smiles
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F
Properties
Melting Point
168.64 °C
Refractive Index
1.652
Safety and Handling
Risk Statements
R21
Safety Statements
25-26-36/37-53
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 95058-81-4 EC: MOLPORT-005-761-752 ·ECHA C&L Inventory for CAS: CAS: 95058-81-4 EC: MOLPORT-005-761-752
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Germ cell mutagenicity, Category 1B

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H340 May cause genetic defects

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

H411 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.

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.

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

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

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

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:263.198146g/mol
  • Molecular Formula:C14H15N3O2S2
  • XLogP3-AA:_1.5
  • Exact Mass:263.071762
  • Monoisotopic Mass:263.071762
  • Complexity:426
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:108
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:3
  • 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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