tert-butyl 3-amino-4-hydroxyazocane-1-carboxylate

• ChemBase ID: 799794
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: N1(CC(C(CCCC1)O)N)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CCCCN(CC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-7-5-4-6-10(15)9(13)8-14/h9-10,15H,4-8,13H2,1-3H3
• InChIKey: OBYIJEAGPMYSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-hydroxyazocane-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-hydroxyazocane-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-hydroxyazocane-1-carboxylate

Database IDs

• CAS Number: 1260637-16-8

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.87888634
• Log P: 0.57312906
• Molar Refractivity: 65.413 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.569577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2886426

PROPERTIES

Product Information

• Purity: 97%