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Home> Hot Product Listed 1   > 1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one
476-66-4 structure

1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one

CAS No.:476-66-4
Molecular Weight:302.19264
Molecular Formula:C18H21N3O4S2 (isomer)
Names and Identifiers
Synonyms

GW 441756

Inchi
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChkey
AFSDNFLWKVMVRB-UHFFFAOYSA-N
Canonical Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
Properties
Density
1.585
Melting Point
>360℃
Vapour
2.32E-26mmHg at 25°C
Refractive Index
1.894
Flash Point
199°C
Storage temp
Store at RT
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
Specification

The 1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one, with the cas registry number of 504433-23-2, is also known as (Z)-3-((1-methyl-1H-indol-3-yl)methylene)-1H-pyrrolo[3,2-b]pyridin-2(3H)-one and 2H-Pyrrolo[3,2-b]pyridin-2-one, 1,3-dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-, (3Z)-. Its molecular formula is C17H13N3O and formula weight is 275.30462. What's more, its systematic name is called (3Z)-3-[(1-Methyl-1H-indol-3-yl)methylidene]-1,3-dihydro-2H-pyrrolo[3,2-b]pyridin-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 46.92 Å2; (7)Index of Refraction: 1.708; (8)Molar Refractivity: 81.426 cm3; (9)Molar Volume: 208.846 cm3; (10)Surface Tension: 52.937 dyne/cm; (11)Density: 1.318 g/cm3; (12)Flash Point: 297.307 °C; (13)Enthalpy of Vaporization: 85.25 kJ/mol; (14)Boiling Point: 567.985 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Nc1cccnc1/C2=C/c4c3ccccc3n(c4)C;
(2)InChI: InChI=1/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-;
(3)InChIKey: NXNQLECPAXXYTR-LCYFTJDEBW;
(4)Std. InChI: InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-;
(5)Std. InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N.

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

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

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

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

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

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

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.

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

Computational chemical data
  • Molecular Weight:302.19264g/mol
  • Molecular Formula:C18H21N3O4S2
  • Exact Mass:302.006267
  • Monoisotopic Mass:302.006267
  • Complexity:475
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:134
  • Heavy Atom Count:22
  • 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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