ethyl 9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 103962
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: CCOC(=O)c1ncc2[nH]c3c(cccc3)c2c1
• Canonical SMILES: CCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
• InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
• Synonyms: β-CCE; Ethyl β-carboline-3-carboxylate; β-CCE; Ethyl β-carboline-3-carboxylate; Ethyl 9H-pyrido[3,4-b]indole-3-carboxylate; β-CARBOLINE-3-CARBOXYLIC ACID ETHYL ESTER; 9H-吡啶并[3,4-b]吲哚-3-羧酸乙酯; β-咔啉-3-羧酸乙酯

Database IDs

• CAS Number: 74214-62-3
• MDL Number: MFCD00009730
• PubChem SID: 162090893; 24854665
• PubChem CID: 105078

CALCULATED PROPERTIES

• Acid pKa: 12.008047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4191816
• LogD (pH = 7.4): 2.419337
• Log P: 2.4193485
• Molar Refractivity: 67.7172 cm^3
• Polarizability: 28.465975 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; ethanol: soluble3.5 mg/mL (warm)
• Apperance: solid
• Melting Point: 228-230 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RN7092000; UU9780290
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA5(2558), GABRG2(2566)rat ... Gabra2(29706)

Product Information

• Purity: ~95%; 97%; 98%
• Empirical Formula (Hill Notation): C14H12N2O2

DETAILS

MP Biomedicals - 02153715

Purity: 98%
Inverse agonist to benzodiazepine

Sigma Aldrich - E001

Biochem/physiol Actions
Benzodiazepine inverse agonist which may be closely related to the endogenous ligand for the benzodiazepine receptor in brain.

Sigma Aldrich - 244309

Packaging
1 g in glass bottle