4-acetyl-1,4-oxazepane-6-carboxylic acid

• ChemBase ID: 62735
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N1(C(=O)C)CC(C(=O)O)COCC1
• Canonical SMILES: OC(=O)C1COCCN(C1)C(=O)C
• InChI: InChI=1S/C8H13NO4/c1-6(10)9-2-3-13-5-7(4-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
• InChIKey: KUJGQERQVWDXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-1,4-oxazepane-6-carboxylic acid
• IUPAC Traditional name: 4-acetyl-1,4-oxazepane-6-carboxylic acid
• Synonyms: 4-Acetyl-[1,4]oxazepane-6-carboxylic acid

Database IDs

• MDL Number: MFCD18381746
• PubChem SID: 162028474
• PubChem CID: 66510033

CALCULATED PROPERTIES

• Log P: -1.1341234
• Molar Refractivity: 44.1747 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.1822376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4696424
• LogD (pH = 7.4): -4.179593

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false