6-(propan-2-yl)quinoline

• ChemBase ID: 109494
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: CC(C)c1ccc2ncccc2c1
• Canonical SMILES: CC(c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C12H13N/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12/h3-9H,1-2H3
• InChIKey: NKCQEIXYLHACJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)quinoline
• IUPAC Traditional name: 6-isopropylquinoline
• Synonyms: 6-ISOPROPYLQUINOLINE TECHNICAL GRADE; 6-isopropylquinoline

Database IDs

• CAS Number: 135-79-5; 1333-53-5
• EC Number: 205-220-2
• MDL Number: MFCD00047615
• PubChem SID: 162095144
• PubChem CID: 67285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3216324
• LogD (pH = 7.4): 3.3751779
• Log P: 3.3759096
• Molar Refractivity: 54.1701 cm^3
• Polarizability: 22.531227 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.456

Product Information

• Purity: 95%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05211290

MP Biomedicals Rare Chemical collection