2-chloro-1-(octahydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase ID: 260634
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: N1(C2C(OCC1)CCCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCOC2C1CCCC2
• InChI: InChI=1S/C10H16ClNO2/c11-7-10(13)12-5-6-14-9-4-2-1-3-8(9)12/h8-9H,1-7H2
• InChIKey: UVKJCEYCJSFAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(octahydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(octahydro-1,4-benzoxazin-4-yl)ethanone
• Synonyms: 2-chloro-1-(octahydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12798913
• PubChem SID: 164316544
• PubChem CID: 45791614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1503761
• LogD (pH = 7.4): 1.1503761
• Log P: 1.1503761
• Molar Refractivity: 54.1704 cm^3
• Polarizability: 21.476171 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.232

Product Information

• Purity: 95%