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

• ChemBase ID: 131078
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: COC(=O)c1cc2c3ccccc3[nH]c2cn1
• Canonical SMILES: COC(=O)c1ncc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3
• InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 9H-pyrido[3,4-b]indole-3-carboxylate
• Synonyms: β-CCM; Methyl β-carboline-3-carboxylate; 9H-吡啶并[3,4-b]吲哚-3-羧酸甲酯; β-咔啉-3-羧酸甲酯

Database IDs

• CAS Number: 69954-48-9
• MDL Number: MFCD00069265
• PubChem SID: 162225356
• PubChem CID: 107704

CALCULATED PROPERTIES

• Acid pKa: 12.010716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0623708
• LogD (pH = 7.4): 2.062529
• Log P: 2.0625405
• Molar Refractivity: 62.9686 cm^3
• Polarizability: 26.619177 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - C5417

Biochem/physiol Actions
苯二氮卓反向受体激动剂；致焦虑性；在体内引起癫痫。
苯二氮卓拮抗剂