3,4-dihydro-2H-1,4-benzoxazin-6-amine

• ChemBase ID: 806501
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c12OCCNc1cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C8H10N2O/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4,9H2
• InChIKey: UVUGDGRIYQQKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-6-amine
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-6-amine
• Synonyms: 3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-AMINE

Database IDs

• CAS Number: 26011-57-4

CALCULATED PROPERTIES

• Acid pKa: 19.360388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05368773
• LogD (pH = 7.4): 0.28138423
• Log P: 0.2879018
• Molar Refractivity: 45.4464 cm^3
• Polarizability: 16.238014 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%