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

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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

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5. Computational chemical data

Molecular Weight：610.56100g/mol
Molecular Formula：C_₁₀H_₉IN_₂O
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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