6-amino-2-methyl-3-(prop-2-en-1-yl)quinolin-4-ol

• ChemBase ID: 29998
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c12c(c(c(nc1ccc(c2)N)C)CC=C)O
• Canonical SMILES: Cc1nc2ccc(cc2c(c1CC=C)O)N
• InChI: InChI=1S/C13H14N2O/c1-3-4-10-8(2)15-12-6-5-9(14)7-11(12)13(10)16/h3,5-7H,1,4,14H2,2H3,(H,15,16)
• InChIKey: SYTGQMHQISNLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methyl-3-(prop-2-en-1-yl)quinolin-4-ol
• IUPAC Traditional name: 6-amino-2-methyl-3-(prop-2-en-1-yl)quinolin-4-ol
• Synonyms: 3-Allyl-6-amino-2-methyl-quinolin-4-ol

Database IDs

• MDL Number: MFCD00484440
• PubChem SID: 160993305
• PubChem CID: 927633

CALCULATED PROPERTIES

• Acid pKa: 10.932241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2228384
• LogD (pH = 7.4): 2.2281547
• Log P: 2.2283502
• Molar Refractivity: 65.5394 cm^3
• Polarizability: 25.771006 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds