1-[(tert-butoxy)carbonyl]azepane-4-carboxylic acid

• ChemBase ID: 294024
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: O=C(C1CCN(C(=O)OC(C)(C)C)CCC1)O
• Canonical SMILES: O=C(N1CCCC(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-7-4-5-9(6-8-13)10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
• InChIKey: RZQHJTNUKFLYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]azepane-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)azepane-4-carboxylic acid
• Synonyms: 1-Boc-Azepane-4-carboxylic acid; 1-(tert-butoxycarbonyl)azepane-4-carboxylic acid

Database IDs

• CAS Number: 868284-36-0
• MDL Number: MFCD10687156
• PubChem SID: 180679555
• PubChem CID: 23160608

CALCULATED PROPERTIES

• Acid pKa: 4.5409274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6048109
• LogD (pH = 7.4): -1.1676027
• Log P: 1.6079938
• Molar Refractivity: 62.6714 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%