[5-(1-benzyl-1H-indazol-3-yl)furan-2-yl]methanol

• ChemBase ID: 155291
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: c1ccc(cc1)Cn1c2ccccc2c(n1)c1ccc(o1)CO
• Canonical SMILES: OCc1ccc(o1)c1nn(c2c1cccc2)Cc1ccccc1
• 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
• InChIKey: OQQVFCKUDYMWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1-benzyl-1H-indazol-3-yl)furan-2-yl]methanol
• IUPAC Traditional name: lificiguat
• Synonyms: 3-(5′-Hydroxymethyl-2′-furyl)-1-benzyl indazole; YC-1

Database IDs

• CAS Number: 170632-47-0
• MDL Number: MFCD06407798
• PubChem SID: 162249429; 24278782
• PubChem CID: 5712

CALCULATED PROPERTIES

• Acid pKa: 13.692703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3904297
• LogD (pH = 7.4): 3.3904302
• Log P: 3.3904305
• Molar Refractivity: 99.7502 cm^3
• Polarizability: 36.354618 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PDE5A(8654)

Product Information

• Empirical Formula (Hill Notation): C19H16N2O2

DETAILS

Sigma Aldrich - Y102

Biochem/physiol Actions
NO (nitric oxide)-independent activator of soluble guanylyl cyclase.