N-(1H-indazol-5-yl)cyclobutanecarboxamide

• ChemBase ID: 154784
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1cc2c(cc1NC(=O)C1CCC1)cn[nH]2
• Canonical SMILES: O=C(C1CCC1)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H13N3O/c16-12(8-2-1-3-8)14-10-4-5-11-9(6-10)7-13-15-11/h4-8H,1-3H2,(H,13,15)(H,14,16)
• InChIKey: GXJXOQKXBIPBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-5-yl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(1H-indazol-5-yl)cyclobutanecarboxamide
• Synonyms: N-1H-Indazol-5-yl-cyclobutanecarboxamide; Rhodblock 6

Database IDs

• CAS Number: 886625-06-5
• MDL Number: MFCD07612857
• PubChem SID: 162248922
• PubChem CID: 6466029

CALCULATED PROPERTIES

• Acid pKa: 13.36311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7583601
• LogD (pH = 7.4): 1.7583822
• Log P: 1.7583829
• Molar Refractivity: 62.9363 cm^3
• Polarizability: 24.31563 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: faintly bluish; off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H13N3O

DETAILS

Sigma Aldrich - R1283

Biochem/physiol Actions
Rhodblock 6 is an inhibitor of the Rho Kinase pathway. Rhodblock 6 directly inhibited Rok and its human ortholog ROCK I in a kinase assay.