ethyl 3'-hydroxy-4'-methoxy[1,1'-biphenyl]-4-carboxylate

Iupac Name：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]oxychromen-4-one

CAS No.：520-27-4

Molecular Weight：608.549

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1. Names and Identifiers

1.1 Name: ethyl 3'-hydroxy-4'-methoxy[1,1'-biphenyl]-4-carboxylate
1.2 Synonyms: 5-(4-ethoxycarbonylphenyl)-2-methoxyphenol AK489061 AKOS027431581 BG01565174 DTXSID60685716 ethyl 3'-hydroxy-4'-methoxy-[1,1'-biphenyl]-4-carboxylate mfcd18315291

1.3 CAS No.: 520-27-4

1.4 CID: 5281613

1.5 Molecular Formula: C₇H₄FN₃O₂ (isomer)

1.6 Inchi: InChI=1S/C28H32O15/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/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

1.7 InChkey: GZSOSUNBTXMUFQ-YFAPSIMESA-N

1.8 Canonical Smiles: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)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(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O

2. Properties

3.1 Melting point: 277-278 °C

3.1 Refractive index: 1.711

3.1 Precise Quality: 608.17400

3.1 PSA: 238.20000

3.1 logP: -1.08970

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 WGK Germany: 3

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

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5. Computational chemical data

Molecular Weight：608.549g/mol
Molecular Formula：C_₇H_₄FN_₃O_₂
Compound Is Canonicalized：True
XLogP3-AA：_0.8
Exact Mass：608.17412031
Monoisotopic Mass：608.17412031
Complexity：995
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：10
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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