quinolin-8-ylmethanamine

• ChemBase ID: 57216
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1cc(c2c(c1)cccn2)CN
• Canonical SMILES: NCc1cccc2c1nccc2
• InChI: InChI=1S/C10H10N2/c11-7-9-4-1-3-8-5-2-6-12-10(8)9/h1-6H,7,11H2
• InChIKey: OPCQDOJDTZBLEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-8-ylmethanamine
• IUPAC Traditional name: quinolin-8-ylmethanamine
• Synonyms: quinolin-8-ylmethanamine; 8-(Aminomethyl)quinoline; [(Quinolin-8-yl)methyl]amine; 8-Quinolinemethanamine; (Quinolin-8-ylmethyl)amine

Database IDs

• CAS Number: 15402-71-8
• MDL Number: MFCD08572158
• PubChem SID: 162061979
• PubChem CID: 15079229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.734049
• LogD (pH = 7.4): -0.8110198
• Log P: 1.2566689
• Molar Refractivity: 48.4527 cm^3
• Polarizability: 20.426851 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.981

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - Q700700

8-Quinolinemethanamine is used in the preparation of quinazolinone derivatives as anti-tumor agents.

REFERENCES

• Mikata, Y., et al.: Chem. Pharmacet. Bull., 48, 477 (2000)