1H-pyrrolo[2,3-f]quinoline

• ChemBase ID: 141161
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: c1cc2c(ccc3c2[nH]cc3)nc1
• Canonical SMILES: c1cnc2c(c1)c1[nH]ccc1cc2
• InChI: InChI=1S/C11H8N2/c1-2-9-10(12-6-1)4-3-8-5-7-13-11(8)9/h1-7,13H
• InChIKey: IVCGJOSPVGENCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-f]quinoline
• IUPAC Traditional name: 1H-pyrrolo[2,3-f]quinoline
• Synonyms: 1H-Pyrrolo[2,3-f]quinoline; 1H-吡咯并[2,3-f]喹啉

Database IDs

• CAS Number: 233-36-3
• MDL Number: MFCD00462208
• PubChem SID: 162235396
• PubChem CID: 12334113

CALCULATED PROPERTIES

• Acid pKa: 15.880119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.228494
• LogD (pH = 7.4): 2.2296476
• Log P: 2.2296624
• Molar Refractivity: 51.0658 cm^3
• Polarizability: 22.354206 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-240 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H8N2

DETAILS

Sigma Aldrich - 685488

Application
Useful fused pyridino-indole for pharmaceutical research.1
Packaging
1 g in glass bottle