(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine

• ChemBase ID: 812433
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: NCC1COc2c(N1)cccc2
• Canonical SMILES: NCC1COc2c(N1)cccc2
• InChI: InChI=1S/C9H12N2O/c10-5-7-6-12-9-4-2-1-3-8(9)11-7/h1-4,7,11H,5-6,10H2
• InChIKey: UOBUMUKUDJXGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-3-ylmethanamine
• Synonyms: C-(3,4-DIHYDRO-2H-BENZO[1,4]OXAZIN-3-YL)-METHYLAMINE

Database IDs

• CAS Number: 54252-56-1

CALCULATED PROPERTIES

• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.279633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5943913
• LogD (pH = 7.4): -1.5566568
• Log P: 0.379611
• Molar Refractivity: 48.366 cm^3
• Polarizability: 18.46648 Å^3

PROPERTIES

Product Information

• Purity: 98%