2-methyl-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 284998
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: N1c2c(NCC1C)cccc2
• Canonical SMILES: CC1CNc2c(N1)cccc2
• InChI: InChI=1S/C9H12N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-5,7,10-11H,6H2,1H3
• InChIKey: PFGRBAYSEQEFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 2-methyl-1,2,3,4-tetrahydroquinoxaline
• Synonyms: 2-methyl-1,2,3,4-tetrahydroquinoxaline

Database IDs

• MDL Number: MFCD19216510
• PubChem SID: 180670529
• PubChem CID: 241514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0511968
• LogD (pH = 7.4): 1.1622347
• Log P: 1.1638521
• Molar Refractivity: 48.8954 cm^3
• Polarizability: 17.413282 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%