6-methylquinolin-5-amine

• ChemBase ID: 17045
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c12c(c(ccc1nccc2)C)N
• Canonical SMILES: Cc1ccc2c(c1N)cccn2
• InChI: InChI=1S/C10H10N2/c1-7-4-5-9-8(10(7)11)3-2-6-12-9/h2-6H,11H2,1H3
• InChIKey: KQIDQFHIEFDWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinolin-5-amine
• IUPAC Traditional name: 6-methylquinolin-5-amine
• Synonyms: 6-Methyl-5-quinolinamine; 6-Methyl-5-aminoquinoline; 6-Methylquinolin-5-ylamine; 5-Amino-6-methylquinoline; 6-甲基-5-氨基喹啉; 6-甲基喹啉-5-胺; 5-氨基-6-甲基喹啉

Database IDs

• CAS Number: 50358-35-5
• MDL Number: MFCD00094194
• PubChem SID: 160980352
• PubChem CID: 3022182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5774667
• LogD (pH = 7.4): 1.8112854
• Log P: 1.815396
• Molar Refractivity: 49.7209 cm^3
• Polarizability: 19.925787 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137 °C; 135 - 137 °C

Safety Information

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

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C10H10N2

DETAILS

Sigma Aldrich - 685526

Application
Useful aminoquinoline for further quinoline chemistry modifications.1,2
Packaging
1 g in glass bottle