quinolin-5-amine

• ChemBase ID: 30021
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: c12c(N)cccc1nccc2
• Canonical SMILES: Nc1cccc2c1cccn2
• InChI: InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2
• InChIKey: XMIAFAKRAAMSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-5-amine
• IUPAC Traditional name: 5-aminoquinoline
• Synonyms: quinolin-5-amine; 5-Quinolinamine; 5-Aminoquinoline; Quinolin-5-ylamine; (Quinolin-5-yl)amine; NSC 170619; NSC 27982; Quinolin-5-amine; 5-Amino-1-azanaphthalene; 5-Aminoquinoline; 5-喹啉胺; 5-氨基喹啉

Database IDs

• CAS Number: 611-34-7
• EC Number: 210-266-1
• MDL Number: MFCD00006797
• Beilstein Number: 114479
• PubChem SID: 24891293; 160993328; 24846053
• PubChem CID: 11911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.128928
• LogD (pH = 7.4): 1.2992443
• Log P: 1.3019745
• Molar Refractivity: 44.6797 cm^3
• Polarizability: 18.163153 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Reddish-Brown Solid
• Melting Point: 106-109 °C(lit.); 106-112 °C; 107-109°C; 107-109°C; 107-109°C°C
• Boiling Point: 310 °C(lit.); 310°C; 310°C

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• RTECS: VA9625000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/38
• Safety Statements: 26-36; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332; H315-H319
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (NT); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C9H8N2

DETAILS

MP Biomedicals - 05209786

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A79205

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 07340

Caution
may discolor to brown-yellow on storage

Toronto Research Chemicals - A629165

Intermediate in the preparation of P2X7 antagonists

REFERENCES

• Donnelly-Roberts, D., et al.: Neuropharmacol., 56, 223 (2009)
• Perez-Medrano, A., et al.: J. Med. Chem., 52, 3366 (2009)