N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 127418
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: CNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• Canonical SMILES: CNC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,16H,1H3,(H,14,17)
• InChIKey: QMCOPDWHWYSJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
• Synonyms: β-CCA methylamide; FG-7142; N-Methyl-β-carboline-3-carboxamide; β-Carboline-3-carboxylic acid N-methylamide; FG-7142

Database IDs

• CAS Number: 78538-74-6
• MDL Number: MFCD00055075
• PubChem SID: 162221739; 24278181
• PubChem CID: 4375
• Wikipedia Title: FG-7142

CALCULATED PROPERTIES

• Acid pKa: 12.4205885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3333644
• LogD (pH = 7.4): 1.3333762
• Log P: 1.33338
• Molar Refractivity: 64.9184 cm^3
• Polarizability: 26.881483 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble2.3 mg/mL; 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble1.77 mg/mL; ethanol: soluble1 mg/mL; H2O: insoluble
• Apperance: light tan

Safety Information

• RTECS: UU9780100
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... BZRAP1(9256)

DETAILS

Sigma Aldrich - E006

Biochem/physiol Actions
Benzodiazepine inverse receptor agonist; potent anxiogenic agent.
Caution
Solutions may be stored for several days at 4 °C.