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YC-1 structure
YC-1 structure

YC-1

Iupac Name:[5-(1-benzylindazol-3-yl)furan-2-yl]methanol
CAS No.: 170632-47-0
Molecular Weight:304.34254
Modify Date.: 2022-11-25 21:20
Introduction:

Lificiguat is a member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation. It has a role as an antineoplastic agent, a soluble guanylate cyclase activator, an apoptosis inducer, a platelet aggregation inhibitor and a vasodilator agent. It is a member of indazoles, a member of furans and an aromatic primary alcohol.

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1. Names and Identifiers
1.1 Name
YC-1
1.2 Synonyms

[5-(1-Benzyl-1H-indazol-3-yl)-furan-2-yl]-methanol [5-(1-Benzylindazol-3-yl)furan-2-yl]methanol 1-Benzyl-3-(5-hydroxymethylfur-2-yl)indazole 1-Benzyl-3-(5-hydroxymethyl-furan-2-yl)indazole 2-Furanmethanol, 5-[1-(phenylmethyl)-1H-indazol-3-yl]- 5-[1-(Phenylmethyl)-1H-indazol-3-yl]-2-furanmethanol Lificiguat YC 1 YC 1 (pharmaceutical)

1.3 CAS No.
170632-47-0
1.4 CID
5712
1.5 Molecular Formula
C19H16N2O2 (isomer)
1.6 Inchi
InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
1.7 InChkey
OQQVFCKUDYMWGV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO
1.9 Isomers Smiles
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO
2. Properties
2.1 Density
1.24±0.1 g/cm3(Predicted)
2.1 Melting point
110-112℃
2.1 Boiling point
522.2±50.0 °C(Predicted)
2.1 Refractive index
1.653
2.1 Flash Point
269.6±30.1 °C
2.1 Precise Quality
304.12100
2.1 PSA
51.19000
2.1 logP
3.83690
2.1 Solubility
Insuluble (8.8E-3 g/L) (25 oC),
2.2 Appearance
whitesolid
2.3 Color/Form
white
2.4 pKa
13.83±0.10(Predicted)
2.5 Water Solubility
DMSO: 12 mg/mL
2.6 StorageTemp
-20C
3. Safety and Handling
3.1 RIDADR
NONH for all modes of transport
3.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. NMR Spectrum
8. Other Information
8.0 Mesh
Compounds or factors that act on a specific enzyme to increase its activity. (See all compounds classified as Enzyme Activators.)|Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system. (See all compounds classified as Platelet Aggregation Inhibitors.)
8.1 Mesh Entry Terms
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole
9. Computational chemical data
  • Molecular Weight: 304.34254g/mol
  • Molecular Formula: C19H16N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.1
  • Exact Mass: 304.121177757
  • Monoisotopic Mass: 304.121177757
  • Complexity: 386
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 51.2
  • Heavy Atom Count: 23
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgAICAAADAzhngYwxPIIBkCqA6RyRAaSDAAnogAY2CH+bNgPNrLE9duH/SjkyBHL+Ye8/eWeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
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