2-[(3-chloroquinoxalin-2-yl)amino]ethan-1-ol

• ChemBase ID: 81756
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: n1c2c(nc(c1NCCO)Cl)cccc2
• Canonical SMILES: OCCNc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C10H10ClN3O/c11-9-10(12-5-6-15)14-8-4-2-1-3-7(8)13-9/h1-4,15H,5-6H2,(H,12,14)
• InChIKey: GNQMYLLXURWBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloroquinoxalin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-chloroquinoxalin-2-yl)amino]ethanol
• Synonyms: 2-[(3-Chloro-2-quinoxalinyl)amino]ethanol; 2-Chloro-3-(2-hydroxyethylamino)quinoxaline; 2-[(3-chloroquinoxalin-2-yl)amino]ethan-1-ol; 2-氯-3-(2-羟基乙基胺)喹喔啉

Database IDs

• CAS Number: 55687-07-5
• MDL Number: MFCD01833004
• PubChem SID: 162068875
• PubChem CID: 1580094

CALCULATED PROPERTIES

• Acid pKa: 15.4999075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5002831
• LogD (pH = 7.4): 1.500432
• Log P: 1.5004339
• Molar Refractivity: 60.1161 cm^3
• Polarizability: 23.436268 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A