(1R)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethan-1-amine

• ChemBase ID: 167533
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(ccc2c(c1)NCCO2)[C@@H](C)N
• Canonical SMILES: C[C@H](c1ccc2c(c1)NCCO2)N
• InChI: InChI=1S/C10H14N2O/c1-7(11)8-2-3-10-9(6-8)12-4-5-13-10/h2-3,6-7,12H,4-5,11H2,1H3/t7-/m1/s1
• InChIKey: NUVWVCBXUZDRMG-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethan-1-amine
• IUPAC Traditional name: (1R)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanamine
• Synonyms: (S)-3,4-Dihydro-α-methyl-2H-1,4-benzoxazine-6-methanamine; (S)-1-(3,4-Dihydro-2H-benzo[1,4]oxazin-6-yl)-ethanamine

Database IDs

• PubChem SID: 162261666
• PubChem CID: 29978568

CALCULATED PROPERTIES

• Acid pKa: 18.94064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.365425
• LogD (pH = 7.4): -1.6723268
• Log P: 0.6591712
• Molar Refractivity: 53.6382 cm^3
• Polarizability: 20.304752 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethy Acetate
• Apperance: Dark Brown Oil

REFERENCES

• Wu, Y-J., et al.: Bioorg & Medicinal Chemistry Letters, 14, 1991 (2004)