ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate

• ChemBase ID: 42707
• Molecular Formular: C14H15FN2O2
• Molecular Mass: 262.2795032
• Monoisotopic Mass: 262.11175595
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1Cc2c(CC1)[nH]c1c2cc(F)cc1
• InChI: InChI=1S/C14H15FN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3
• InChIKey: OYAGMJMNTRNOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
• IUPAC Traditional name: ethyl 8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
• Synonyms: ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate; Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido-[4,3-b]indole-2-carboxylate; Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate 95%

Database IDs

• CAS Number: 58038-66-7
• MDL Number: MFCD02930345
• PubChem SID: 162047470
• PubChem CID: 2764557

CALCULATED PROPERTIES

• Acid pKa: 15.585641
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0902882
• LogD (pH = 7.4): 2.0902882
• Log P: 2.0902882
• Molar Refractivity: 69.8445 cm^3
• Polarizability: 27.403898 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 173 °C; 172-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%