6-(1-aminoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 256104
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1c2cc(ccc2OCC1=O)C(N)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)C(N)C
• InChI: InChI=1S/C10H12N2O2/c1-6(11)7-2-3-9-8(4-7)12-10(13)5-14-9/h2-4,6H,5,11H2,1H3,(H,12,13)
• InChIKey: IDOFUCXHAUJAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-aminoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(1-aminoethyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(1-aminoethyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 159459-52-6
• MDL Number: MFCD08444636
• PubChem SID: 164312014
• PubChem CID: 16228101

CALCULATED PROPERTIES

• Acid pKa: 11.586409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6737397
• LogD (pH = 7.4): -1.6175439
• Log P: 0.2969574
• Molar Refractivity: 53.7173 cm^3
• Polarizability: 20.363838 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.133

Product Information

• Purity: 95%