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491-70-3 structure

Luteolin

Iupac Name:2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CAS No.:491-70-3
EINECS(EC#): 207-741-0
Molecular Weight:286.239
Molecular Formula:C15H10O6 (isomer)
1. Names and Identifiers
1.1 Synonyms

,4&prime ,5,7-tetrahydroxyflavone 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-1-benzopyran-4-one 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-4-one 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4h-chromen-4-one # 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one 23A002A4-B47B-46CD-848C-65042EACF3FF 3&prime 3',4',5,7-tetrahydroxyflavone 3,4,5,7-Tetrahydroxyflavone 4CN-0710 4h-1-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- 4h-benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- 4HKN 5,7,3',4'-tetrahydroxyflavone AB0010480 AC-1125 ACON1_000223 AJ-70437 ak-73099 AKOS002140588 AN-15217 AOB5669 AX8006331 BB_NC-1244 BBL027837 BC208070 bdbm7459 BIDD:ER0122 BIDD:PXR0059 b-lactams BPBIO1_001011 BRD-K05236810-001-05-9 brn 0292084 bs0245 BSPBIO_000919 c.i. 75590 c.i. natural yellow 2 c.i.75590 c.i.naturalyellow2 C01514 cas-491-70-3 CCG-208309 ccris 3790 CHEBI:15864 chembl151 cid_5280445 CJ-15855 CL0029 CS-4611 cyanidenon 1470 cyanidenon1470 D01OBV D04AIT digitoflavone DTXSID4074988 einecs 207-741-0 flacitran flavone, 3',4',5,7-tetrahydroxy- GP5376 gtpl5215 HMS1570N21 HMS2097N21 HMS2220C06 HMS3356L02 HMS3561N09 HMS3649N21 HY-N0162 I06-0436 IN1269 IQPNAANSBPBGFQ-UHFFFAOYSA-N J10229 KS-5202 KUX1ZNC9J2 L 9283 LMPK12110006 LOPAC0_000660 LS-69039 luteolin, >=98% (tlc), powder luteoline luteolol MEGXP0_000143 mfcd00017309 MLS000697655 MLS000860038 MLS002154043 MLS006011917 MOLPORT-000-706-683 NCGC00016467-01 NCGC00016467-02 NCGC00016467-03 NCGC00016467-04 NCGC00016467-05 NCGC00016467-06 NCGC00016467-07 NCGC00142375-01 NCGC00142375-02 NCGC00142375-03 NCGC00179375-01 NCGC00179375-02 OPREA1_849964 PRESTWICK_122 PRESTWICK0_000870 PRESTWICK1_000870 PRESTWICK2_000870 PRESTWICK3_000870 Q-100551 RARECHEM AB DU K001 RTR-017772 S00110 S-1623 salifazide SC-17258 SCHEMBL20426 SMP2_000042 smr000326896 SPBIO_002840 sr-01000779333 SR-01000779333-7 ST024703 ST2416056 STK801923 tnp00073 unii-kux1znc9j2 weld lake weldlake yama kariyasu ZINC18185774

1.2 Inchi
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
1.3 InChkey
IQPNAANSBPBGFQ-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
2. 3D Conformer
3. Properties
3.1 Appearance
yellow crystalline powder
3.2 Density
1.654
3.3 Melting Point
330℃
3.4 Boiling Point
616.1 °C at 760 mmHg
3.5 Vapour
9.03E-16mmHg at 25°C
3.6 Refractive Index
1.767
3.7 Flash Point
239.5 °C
3.8 Color/Form
yellow
3.9 Other physical and chemical properties
Solid
3.10 HS Code
29329990
3.11 Storage temp
2-8°C
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
R36/37/38
4.3 Safety Statements
S26;S36
4.4 Safety

A poison by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes:?IrritantXi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: LK9275210

4.5 Toxicity
1. ???

mnt-hmn-lym 10?mg/L

??? MUREAV ?? Mutation Research. 246 (1991),205.
2. ???

sce-hmn-lym 10?mg/L

??? MUREAV ?? Mutation Research. 246 (1991),205.
3. ???

sln-hmn-lym 20?mg/L

??? MUREAV ?? Mutation Research. 246 (1991),205.
4. ???

ipr-mus LD50:180?mg/kg

??? YHTPAD ?? Yaoxue Tongbao. Bulletin of Pharmacology. 16 (2)(1981),11.
4.6 Transport
OTH
4.7 Specification

?Luteolin , with CAS number of 491-70-3, can be called 3',4',5,7-Tetrahydroxyflavone ; 5,7,3',4'-Tetrahydroxyflavone ; Digitoflavone ; Luteoline ; Salifazide . Luteolin (CAS NO.491-70-3) is often found in leaves, but it is also seen in celery, thyme, dandelion, rinds, barks, clover blossom and ragweed pollen. Luteolin has also been isolated from Salvia tomentosa. Dietary sources include celery, green pepper, thyme, perilla and camomile tea.

5. 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

8. Computational chemical data
  • Molecular Weight:286.239g/mol
  • Molecular Formula:C15H10O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:286.048
  • Monoisotopic Mass:286.048
  • Complexity:447
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:107A^2
  • Heavy Atom Count:21
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCI AqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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