tert-butyl 4-hydroxyazepane-1-carboxylate

• ChemBase ID: 59258
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(=O)(N1CCC(O)CCC1)OC(C)(C)C
• Canonical SMILES: OC1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h9,13H,4-8H2,1-3H3
• InChIKey: CRFSWDBNKHNGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxyazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxyazepane-1-carboxylate
• Synonyms: tert-Butyl 4-hydroxyazepane-1-carboxylate

Database IDs

• CAS Number: 478832-21-2
• MDL Number: MFCD07368610
• PubChem SID: 162064021
• PubChem CID: 22933363

CALCULATED PROPERTIES

• Acid pKa: 15.217455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92573684
• LogD (pH = 7.4): 0.92573684
• Log P: 0.92573684
• Molar Refractivity: 58.0574 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.637

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%