4-[(prop-2-en-1-yl)amino]cinnoline-3-carboxylic acid

• ChemBase ID: 248956
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c1(nnc2c(c1NCC=C)cccc2)C(=O)O
• Canonical SMILES: C=CCNc1c(nnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H11N3O2/c1-2-7-13-10-8-5-3-4-6-9(8)14-15-11(10)12(16)17/h2-6H,1,7H2,(H,13,14)(H,16,17)
• InChIKey: OQLKKGNBJRMQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(prop-2-en-1-yl)amino]cinnoline-3-carboxylic acid
• IUPAC Traditional name: 4-(prop-2-en-1-ylamino)cinnoline-3-carboxylic acid
• Synonyms: 4-[(prop-2-en-1-yl)amino]cinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD20091017
• PubChem SID: 164304866
• PubChem CID: 64623935

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.76686853
• Log P: 0.037572373
• Molar Refractivity: 66.0833 cm^3
• Polarizability: 24.809013 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.198772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0052496986

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.472

Product Information

• Purity: 95%