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ZINC58342519 structure
ZINC58342519 structure

ZINC58342519

Iupac Name:(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CAS No.:520-33-2
Molecular Weight:302.28
1. Names and Identifiers
1.1 Name
ZINC58342519
1.2 Synonyms

MCULE-3144507710 MOLPORT-009-356-597 n-(5-methylpyridin-2-yl)-3-{[(naphthalen-1-yl)carbamoyl]amino}propanamide T6852232 Z979276822

1.3 CAS No.
520-33-2
1.4 CID
72281
1.5 Molecular Formula
C19H17N3OS (isomer)
1.6 Inchi
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
1.7 InChkey
AIONOLUJZLIMTK-AWEZNQCLSA-N
1.8 Canonical Smiles
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
1.9 Isomers Smiles
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
2. Properties
3.1 Melting point
230-232°C
3.1 Refractive index
-4 ° (C=1.8, EtOH)
3.1 Precise Quality
302.07900
3.1 PSA
96.22000
3.1 logP
2.51850
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36/37/39-27-37
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

5. Computational chemical data
  • Molecular Weight:302.28g/mol
  • Molecular Formula:C19H17N3OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:302.07903816
  • Monoisotopic Mass:302.07903816
  • Complexity:413
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:96.2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:1
  • 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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