4-aminocinnoline-3-carboxylic acid

• ChemBase ID: 277402
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(nnc2c(c1N)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2c(c1N)cccc2
• InChI: InChI=1S/C9H7N3O2/c10-7-5-3-1-2-4-6(5)11-12-8(7)9(13)14/h1-4H,(H2,10,11)(H,13,14)
• InChIKey: HBFRLZPYEYCGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminocinnoline-3-carboxylic acid
• IUPAC Traditional name: 4-aminocinnoline-3-carboxylic acid
• Synonyms: 4-aminocinnoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD18373955
• PubChem SID: 164333312
• PubChem CID: 3072545

CALCULATED PROPERTIES

• Acid pKa: 1.2888361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0371108
• LogD (pH = 7.4): -1.7076777
• Log P: -1.0145439
• Molar Refractivity: 51.4272 cm^3
• Polarizability: 19.532366 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%