2-{[1-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}propanedinitrile

• ChemBase ID: 132507
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1cc2c(cc1CC(C#N)C#N)CCCN2CCO
• Canonical SMILES: OCCN1CCCc2c1ccc(c2)CC(C#N)C#N
• InChI: InChI=1S/C15H17N3O/c16-10-13(11-17)8-12-3-4-15-14(9-12)2-1-5-18(15)6-7-19/h3-4,9,13,19H,1-2,5-8H2
• InChIKey: ANBPREOOKGEEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}propanedinitrile
• IUPAC Traditional name: 2-{[1-(2-hydroxyethyl)-3,4-dihydro-2H-quinolin-6-yl]methyl}propanedinitrile
• Synonyms: 6-(2,2-Dicyanovinyl)-N-(2-hydroxyethyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 142978-25-4
• MDL Number: MFCD00274418
• PubChem SID: 162226784
• PubChem CID: 71308570

CALCULATED PROPERTIES

• Acid pKa: 9.300841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.805828
• LogD (pH = 7.4): 1.803175
• Log P: 1.8085384
• Molar Refractivity: 74.8484 cm^3
• Polarizability: 27.537533 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - D5928

Application
Fluorescent molecular rotor