cinnoline-4-carboxylic acid

• ChemBase ID: 145771
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1ccc2c(c1)c(cnn2)C(=O)O
• Canonical SMILES: OC(=O)c1cnnc2c1cccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)
• InChIKey: ZKOMQFDQFTVPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cinnoline-4-carboxylic acid
• IUPAC Traditional name: cinnoline-4-carboxylic acid
• Synonyms: Cinnoline-4-carboxylic acid; Cinnoline-4-carboxylic acid; 噌啉-4-羧酸

Database IDs

• CAS Number: 21905-86-2
• EC Number: 244-650-5
• MDL Number: MFCD00006813
• PubChem SID: 24893032; 162239973
• PubChem CID: 89099

CALCULATED PROPERTIES

• Acid pKa: 3.6446285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0466605
• LogD (pH = 7.4): -2.5193994
• Log P: 0.80871344
• Molar Refractivity: 47.0988 cm^3
• Polarizability: 18.389406 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

Sigma Aldrich - C82159

Packaging
1 g in glass bottle
250 mg in glass bottle