Theaflavin | CAS No. 4670-05-7

Theaflavin

Basic Information

CAS Number

4670-05-7

Molecular Formula

C29H24O12

Molecular Weight

564.5 g/mol

AD

Basic Physical Properties

Physical State

Powder

Boiling Point

1003.9°C at 760 mmHg

Density

1.87

Flash Point

336.5°C

Solubility

Methanol

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

InChI

InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

InChIKey

IPMYMEWFZKHGAX-ZKSIBHASSA-N

LogP

2.213400000000002

Topological Polar Surface Area

217.59999999999997 Ų

Hydrogen Bond Donor/Acceptor

9 / 12

Complexity

1060

Safety Information

View Safety Information

GHS Hazard Pictograms

H302H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Storage Conditions

-20℃

Synonyms & References

English

  • IPMYMEWFZKHGAX-ZKSIBHASSA-N
  • Theaflavin, analytical standard
  • 4670-05-7
  • NS00122617
  • SpecPlus_000296
  • 3,4,6-Trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxychroman-2-yl)-5H-benzo[7]annulen-5-one
  • KBio3_001675
  • CCG-38815
  • DivK1c_006392
  • Spectrum_000527
  • CHEBI:136609
  • SPBio_001629
  • NCGC00178645-01
  • Spectrum5_000195
  • KBio2_001007
  • KBio2_006143
  • Spectrum3_000698
  • MFCD03427500
  • 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one
  • KBio2_003575
  • KBioGR_002095
  • 3,4,5-TRIHYDROXY-1,8-BIS((2R,3R)-3,5,7-TRIHYDROXY-2-CHROMANYL)-6-BENZO(7)ANNULENONE
  • KBioSS_001007
  • SCHEMBL19551
  • 3,4,6-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-5-one
  • SDCCGMLS-0066962.P001
  • Spectrum4_001488
  • THEAFLAVINE [MI]
  • InChI=1/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
  • SPECTRUM200111
  • KBio1_001336

MDL Number

MFCD03427500

Customs Code

3203001990

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