1-(quinolin-8-ylmethyl)-1H-pyrazol-3-amine

• ChemBase ID: 265950
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n1n(ccc1N)Cc1c2ncccc2ccc1
• Canonical SMILES: Nc1ccn(n1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C13H12N4/c14-12-6-8-17(16-12)9-11-4-1-3-10-5-2-7-15-13(10)11/h1-8H,9H2,(H2,14,16)
• InChIKey: BFLZPDVOZLLVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinolin-8-ylmethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(quinolin-8-ylmethyl)pyrazol-3-amine
• Synonyms: 1-(quinolin-8-ylmethyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD12719944
• PubChem SID: 164321860
• PubChem CID: 47002554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.024055
• LogD (pH = 7.4): 2.0484478
• Log P: 2.0487652
• Molar Refractivity: 78.5092 cm^3
• Polarizability: 26.263954 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%