4-(quinolin-2-yl)aniline hydrochloride

• ChemBase ID: 154012
• Molecular Formular: C15H13ClN2
• Molecular Mass: 256.73012
• Monoisotopic Mass: 256.07672611
• SMILES: c1ccc2c(c1)ccc(n2)c1ccc(cc1)N.Cl
• Canonical SMILES: Nc1ccc(cc1)c1ccc2c(n1)cccc2.Cl
• InChI: InChI=1S/C15H12N2.ClH/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15;/h1-10H,16H2;1H
• InChIKey: UYYPMQOFLJHJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinolin-2-yl)aniline hydrochloride
• IUPAC Traditional name: 4-(quinolin-2-yl)aniline hydrochloride
• Synonyms: 2-(4-aminophenyl)quinoline hydrochloride; NSC 168387 hydrochloride; BF-170 hydrochloride

Database IDs

• CAS Number: 22191-97-5
• MDL Number: MFCD08705340
• PubChem SID: 24891766; 162248151
• PubChem CID: 16219029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.313526
• LogD (pH = 7.4): 3.334774
• Log P: 3.33505
• Molar Refractivity: 69.4439 cm^3
• Polarizability: 29.283436 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL
• Apperance: orange solid

Safety Information

• Storage Condition: desiccated; protect from light; under inert gas
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H12N2 · HCl

DETAILS

Sigma Aldrich - B4311

Caution
Product is air sensitive, store under inert gas.
Biochem/physiol Actions
BF-170 is a new probe for neurofibrillary tangles (tau fibrils). It exhibits greater binding affinity to tau than to Aβ fibrils, EC50 = 221 nM vs. EC50 = 786 nM (Ki for Aβ > 5,000 nM). BF-170 demonstrates fast clearance from the brain; clearly visualizes neurofibrillary tangles, neuropil threads, and paired helical filament-type neuritis. BF-70 may become one of the candidate compounds for in vivo imaging of tau pathology associated with Alzheimer′s disease and is a useful tool in distinguishing among tau and Aβ fibrils specifically in AD.