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Home> Encyclopedia >   /  Food Additives  /  Herbal Extract  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Other Inorganic Chemicals
ZINC58343756 structure
ZINC58343756 structure

ZINC58343756

Iupac Name:(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CAS No.:520-26-3
Molecular Weight:610.56100
1. Names and Identifiers
1.1 Name
ZINC58343756
1.2 Synonyms

MCULE-7884455643 MOLPORT-009-423-127 n-(4-amino-3,5-dichlorophenyl)-7-methylimidazo[1,2-a]pyridine-2-carboxamide T6854525 Z198272978

1.3 CAS No.
520-26-3
1.4 CID
10621
1.5 Molecular Formula
C10H9IN2O (isomer)
1.6 Inchi
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
1.7 InChkey
QUQPHWDTPGMPEX-QJBIFVCTSA-N
1.8 Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
1.9 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
2. Properties
3.1 Melting point
250-255°C (dec.)(lit.)
3.1 Refractive index
1.695
3.1 Precise Quality
610.19000
3.1 PSA
234.29000
3.1 logP
-1.15660
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S22-S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
MK6650000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:610.56100g/mol
  • Molecular Formula:C10H9IN2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_1.1
  • Exact Mass:610.18977037
  • Monoisotopic Mass:610.18977037
  • Complexity:940
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:234
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:11
  • 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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