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T6679434 structure
T6679434 structure

T6679434

Iupac Name:2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
CAS No.:111974-69-7
Molecular Weight:383.50700
1. Names and Identifiers
1.1 Name
T6679434
1.2 Synonyms

2-{ethyl[(2-methylphenyl)methyl]amino}-n-(1,3,4-thiadiazol-2-yl)acetamide MCULE-1015238191 MOLPORT-009-079-404 Z647508488 ZINC48573305

1.3 CAS No.
111974-69-7
1.4 CID
5002
1.5 Molecular Formula
C18H29NO (isomer)
1.6 Inchi
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
1.7 InChkey
URKOMYMAXPYINW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
1.9 Isomers Smiles
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
2. Properties
3.1 Melting point
172 - 174ºC
3.1 Refractive index
1.653
3.1 Vapour pressure
3.22E-13mmHg at 25°C
3.1 Precise Quality
383.16700
3.1 PSA
221.80000
3.1 logP
2.16740
3. Safety and Handling
4.1 Hazard Class
3
4.1 RIDADR
HAZARD
4.1 WGK Germany
3
4.1 RTECS
PC1075000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

H335 May cause respiratory irritation

H412 Harmful 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.

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

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:383.50700g/mol
  • Molecular Formula:C18H29NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:383.16674822
  • Monoisotopic Mass:383.16674822
  • Complexity:496
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:73.6
  • 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
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