3,4-dihydro-2H-1,4-benzoxazin-7-amine

• ChemBase ID: 804550
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c12OCCNc1ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)OCCN2
• InChI: InChI=1S/C8H10N2O/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4,9H2
• InChIKey: XEMWHIJWZOJWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazin-7-amine
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-7-amine
• Synonyms: 3,4-DIHYDRO-2H-1,4-BENZOXAZIN-7-AMINE

Database IDs

• CAS Number: 575474-01-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6345959
• LogD (pH = 7.4): 0.24863908
• Log P: 0.2879018
• Molar Refractivity: 45.4464 cm^3
• Polarizability: 16.2377 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%