7-fluoro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 22243
• Molecular Formular: C11H11FN2
• Molecular Mass: 190.2168432
• Monoisotopic Mass: 190.09062658
• SMILES: C1NCCc2c3ccc(cc3[nH]c12)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c1c2CCNC1
• InChI: InChI=1S/C11H11FN2/c12-7-1-2-8-9-3-4-13-6-11(9)14-10(8)5-7/h1-2,5,13-14H,3-4,6H2
• InChIKey: OTGGOPSBNVEBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 7-fluoro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 7-Fluoro-2,3,4,9-tetrahydro-1H-beta-carboline; 7-Fluoro-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole; 7-Fluoro-2,3,4,9-tetrahydro-1H-beta-carboline; 7-氟-1,2,3,4-四氢-9H-吡啶并[3,4-±]吲哚

Database IDs

• CAS Number: 177858-80-9
• MDL Number: MFCD09264527
• PubChem SID: 160985550
• PubChem CID: 15077550

CALCULATED PROPERTIES

• Acid pKa: 16.0412
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3233975
• LogD (pH = 7.4): 0.118116856
• Log P: 1.7329482
• Molar Refractivity: 53.796 cm^3
• Polarizability: 21.423477 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224°C; 224°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%