methyl azepane-4-carboxylate

• ChemBase ID: 799525
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1CCC(CCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCNCCC1
• InChI: InChI=1S/C8H15NO2/c1-11-8(10)7-3-2-5-9-6-4-7/h7,9H,2-6H2,1H3
• InChIKey: BFCUJOACQSXTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl azepane-4-carboxylate
• IUPAC Traditional name: methyl azepane-4-carboxylate
• Synonyms: methyl azepane-4-carboxylate

Database IDs

• CAS Number: 509-84-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.746281
• LogD (pH = 7.4): -2.015223
• Log P: 0.4706949
• Molar Refractivity: 42.4454 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%