6-{1-[(prop-2-yn-1-yl)amino]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 266202
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: N1c2cc(ccc2OCC1=O)C(NCC#C)C
• Canonical SMILES: C#CCNC(c1ccc2c(c1)NC(=O)CO2)C
• InChI: InChI=1S/C13H14N2O2/c1-3-6-14-9(2)10-4-5-12-11(7-10)15-13(16)8-17-12/h1,4-5,7,9,14H,6,8H2,2H3,(H,15,16)
• InChIKey: NNFDVABANKDTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(prop-2-yn-1-yl)amino]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[1-(prop-2-yn-1-ylamino)ethyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-[1-(prop-2-yn-1-ylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD11157152
• PubChem SID: 164322112
• PubChem CID: 43200516

CALCULATED PROPERTIES

• Acid pKa: 11.583604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5663881
• LogD (pH = 7.4): 0.16734357
• Log P: 0.95762086
• Molar Refractivity: 66.0721 cm^3
• Polarizability: 24.78724 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.149

Product Information

• Purity: 95%