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11-ethyl-2-(5-fluoro-1H-indol-3-yl)-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one structure
11-ethyl-2-(5-fluoro-1H-indol-3-yl)-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one structure

11-ethyl-2-(5-fluoro-1H-indol-3-yl)-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Iupac Name:2-bromo-1-(4-methoxyphenyl)ethanone
CAS No.:2632-13-5
Molecular Weight:229.073
1. Names and Identifiers
1.1 Name
11-ethyl-2-(5-fluoro-1H-indol-3-yl)-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
1.2 Synonyms

2-(5-fluoro-1h-indol-3-yl)-5-methyl-11-ethyl-5,11-dihydro-6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 2-ethyl-5-(5-fluoro-1h-indol-3-yl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one 2-indolyl dipyridodiazepinone 7c 5,11-dihydro-11-ethyl-2-(5-fluoroindol-3-yl)-5-methyl-6h-dipyrido[3,2-b:2 ,3 -e][1,4]diazepin-6-one 6h-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-2-(5-fluoro-1h-indol-3-yl)-5,11-dihydro-5-methyl- 6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-2-(5-fluoro-1h-indol-3-yl)-5,11-dihydro-5-methyl- AC1LAE7O AC1Q4OO6 bdbm2016 CHEMBL80118 CTK4E0924 DTXSID70172783

1.3 CAS No.
2632-13-5
1.4 CID
4965
1.5 Molecular Formula
C8H10ClN5 (isomer)
1.6 Inchi
InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
1.7 InChkey
XQJAHBHCLXUGEP-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=C(C=C1)C(=O)CBr
1.9 Isomers Smiles
COC1=CC=C(C=C1)C(=O)CBr
2. Properties
3.1 Density
1.335
3.2 Melting Point
69-72℃
3.3 Vapour
0.00076mmHg at 25°C
3.4 Refractive Index
1.554
3.5 Flash Point
372.1°C
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
UN 3261 8
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

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.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

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

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

Storage

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:229.073g/mol
  • Molecular Formula:C8H10ClN5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:227.97859
  • Monoisotopic Mass:227.97859
  • Complexity:151
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:12
  • 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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