2-[6-(2,2-dicyanoeth-1-en-1-yl)-1,2,3,4-tetrahydroquinolin-1-yl]acetic acid

• ChemBase ID: 132768
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c1cc2c(cc1C=C(C#N)C#N)CCCN2CC(=O)O
• Canonical SMILES: N#CC(=Cc1ccc2c(c1)CCCN2CC(=O)O)C#N
• InChI: InChI=1S/C15H13N3O2/c16-8-12(9-17)6-11-3-4-14-13(7-11)2-1-5-18(14)10-15(19)20/h3-4,6-7H,1-2,5,10H2,(H,19,20)
• InChIKey: LSKCTKMTYNICJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(2,2-dicyanoeth-1-en-1-yl)-1,2,3,4-tetrahydroquinolin-1-yl]acetic acid
• IUPAC Traditional name: [6-(2,2-dicyanoeth-1-en-1-yl)-3,4-dihydro-2H-quinolin-1-yl]acetic acid
• Synonyms: CDCQ; N-Carboxymethyl-6-(2,2-dicyanovinyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 47072-52-6
• MDL Number: MFCD00274409
• PubChem SID: 162227045
• PubChem CID: 53399048

CALCULATED PROPERTIES

• Acid pKa: 3.4652417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21711235
• LogD (pH = 7.4): -1.1426854
• Log P: 2.2430449
• Molar Refractivity: 75.5166 cm^3
• Polarizability: 27.278301 Å^3
• Polar Surface Area: 88.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - C6206

Other Notes
Fluorescent molecular rotor