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479-41-4 structure

Indirubin

Iupac Name:(3E)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one
CAS No.:479-41-4
EINECS(EC#): 610-392-0
Molecular Weight:262.26300
Molecular Formula:C16H10N2O2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(2'Z)-Indirubin, >=98% (HPLC) (3E)-3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one (3E)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one (3Z)-3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one (3Z)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one (3Z)-3-(3-oxoindolin-2-ylidene)indolin-2-one (delta(sup 2,3')-BIINDOLINE)-2',3-DIONE (delta2,3'-Biindoline)-2',3-dione (delta2,3'-Biindoline)-2',3-dione (8CI) (E)-[2,3'-biindolinylidene]-2',3-dione (E)-[2,3-BIINDOLINYLIDENE]-2,3-DIONE (Z)-[2,3 inverted exclamation mark -Biindolinylidene]-2 inverted exclamation mark ,3-dione (Z)-[2,3'-biindolinylidene]-2',3-dione ,3-dione [.DELTA.2,3-dione [2,3' [2,3'-Biindolinylidene]-2',3-dione 1LXW6D3W2Z 2-(2-oxo-1h-indol-3-ylidene)-1h-indol-3-one 2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2,3-dihydro-1H-indol-3-one 2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- 2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- (9CI) 2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-, (3E)- 2H-Indol-2-one,3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- 2H-Indol-2-one,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- 2-ylidene)-1,3-dihydro 3-(1,3-dihydro-3-oxo-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-on 3-(3-indolinone-2-ylidene)-indolin-2-one 3-(3-oxidanylidene-1H-indol-2-ylidene)-1H-indol-2-one 3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one 3-(3-oxoindolin-2-ylidene)indolin-2-one 397242-72-7 479-41-4 479I414 4CA-0646 5-24-08-00507 (Beilstein Handbook Reference) 906748-38-7 A827403 AB0020115 AB00639939-06 ABP000850 AC1NSDZI AC1NSWUD AC1NTGNK AC-29931 AC-8003 ACT03264 AK128411 AKOS015895136 AKOS028108775 AKOS032455876 AN-8424 AX8008483 BCP28869 BCP9000788 BDBM50023867 BDBM50349806 BDBM7392 -Biindolinylidene]-2' Bio2_000395 Bio2_000875 BiomolKI_000069 BiomolKI2_000073 BMK1-G9 BRD-K17894950-001-03-6 BRD-K17894950-001-04-4 BRN 0088279 BSPBio_001110 C.I. 73200 C.I. 75790 c.i.73200 C16H10N2O2 CCG-100673 CCG-101058 CHEBI:92322 CHEMBL1276127 CHEMBL3185783 cid_5318433 COUROUPITINE B CPD000466311 CS-12423 CS-3682 DB12379 EM-A05-INDIRUBIN EX-A347 FT-0627199 HMS1362H11 HMS1792H11 HMS1990H11 HMS2051H20 HMS2234G06 HMS3369O15 HMS3393H20 HMS3403H11 HMS3656O13 HY-N0117 I06-0433 I0868 IDI1_002150 INDARUBICIN INDIGO RED Indigo Red|||Couroupitine B|||(3E)-3-(3-Oxo-1H-indol-2-ylidene)-1H-indol-2-one INDIGOPURPURIN Indirubin [MI] Indirubin 3E-form [MI] Indirubin derivative, 1 Indirubin,(S) Indirubin/ Isoindirubin Isoindirubine Isoindogotin JNLNPCNGMHKCKO-UHFFFAOYSA-N KBio2_000450 KBio2_003018 KBio2_005586 KBio3_000839 KBio3_000840 KBioGR_000450 KBioSS_000450 KS-000000OC LS-43983 MFCD00221745 MFCD00956441 MFCD00956441 (95%) MLS000759416 MLS001424211 MLS002473308 MLS006010732 NC00308 NCGC00163356-01 NCGC00163356-02 NCGC00163356-03 NCGC00163356-04 NCGC00179302-02 NSC 105327 NSC105327 NSC-105327 Q-100514 s2386 SAM001246563 SCHEMBL27678 SCHEMBL9899338 SMR000466311 SMR004701694 SR-01000759396 SR-01000759396-5 ST24050404 SW197688-2 SY058396 TR-017591 UNII-1LXW6D3W2Z UNII-V86L8P74GI UNM-0000305766 V0881 V86L8P74GI W-2665 ZINC100015416 ZINC18825333

1.2 Inchi
InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+
1.3 InChkey
CRDNMYFJWFXOCH-BUHFOSPRSA-N
1.4 Canonical Smiles
C1=CC=C2C(=C1)C(=C3C(=O)C4=CC=CC=C4N3)C(=O)N2
1.5 Isomers Smiles
C1=CC=C2C(=C1)/C(=C\3/C(=O)C4=CC=CC=C4N3)/C(=O)N2
2. 3D Conformer
3. Properties
3.1 Appearance
Reddish-violet powder
3.2 Density
1.417 g/cm3
3.3 Melting Point
350°C(lit.)
3.4 Boiling Point
496.6ºC at 760 mmHg
3.5 Vapour
5.34E-10mmHg at 25°C
3.6 Refractive Index
1.709
3.7 Flash Point
207ºC
3.8 HS Code
2933990090
4. Safety and Handling
4.1 Risk Statements
R20/21/22
4.2 Safety Statements
S36/37
4.3 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1100mg/kg (1100mg/kg)   Drugs of the Future. Vol. 9, Pg. 266, 1984.
mouse LDLo oral 10gm/kg (10000mg/kg)   Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 13, Pg. 24, 1982.

4.4 Specification

  2H-Indol-2-one,3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro- , with CAS number of 479-41-4, can be called (delta(sup2,3’)-biindoline)-2’,3-dione;3-(1,3-dihydro-3-oxo-2h-indol-2-ylidene)-1,3-dihydro-2h-indol-2-on ; c.i.73200;2-(2-oxo-1h-indol-3-ylidene)-1h-indol-3-one ; Couroupitine b ; ndigopurpurin ; indigo red ; indirubin .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

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.

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:262.26300g/mol
  • Molecular Formula:C16H10N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:262.074
  • Monoisotopic Mass:262.074
  • Complexity:497
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgBQAAAHgAQAAAADAyBmAAwwILAAACI AqVSUACCAAAlAgAIiAGAZMgIIDrAlbGEIYhglADIyccciICOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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