2-(4-methoxyphenyl)-decahydroquinoxaline hydrate

• ChemBase ID: 296287
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: COc1ccc(cc1)C1CNC2CCCCC2N1.O
• Canonical SMILES: COc1ccc(cc1)C1CNC2C(N1)CCCC2.O
• InChI: InChI=1S/C15H22N2O.H2O/c1-18-12-8-6-11(7-9-12)15-10-16-13-4-2-3-5-14(13)17-15;/h6-9,13-17H,2-5,10H2,1H3;1H2
• InChIKey: ZPYWADDDONOQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-decahydroquinoxaline hydrate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-decahydroquinoxaline hydrate
• Synonyms: 2-(4-Methoxyphenyl)decahydroquinoxaline monohydrate, cis + trans; 2-(4-甲氧苯基)十氢喹喔啉单水合物, 顺式 + 反式

Database IDs

• MDL Number: MFCD07021286
• PubChem SID: 180681818
• PubChem CID: 45925707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9534916
• LogD (pH = 7.4): 0.34442368
• Log P: 2.312231
• Molar Refractivity: 72.2782 cm^3
• Polarizability: 29.187647 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C

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

Product Information

• Purity: 95%