benzyl 4-hydroxyazepane-1-carboxylate

• ChemBase ID: 69056
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(CCC(CCC1)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC1CCCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
• InChIKey: GJXUQWPNVHGPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-hydroxyazepane-1-carboxylate
• IUPAC Traditional name: benzyl 4-hydroxyazepane-1-carboxylate
• Synonyms: Benzyl 4-hydroxyazepane-1-carboxylate

Database IDs

• CAS Number: 648418-25-1
• MDL Number: MFCD07778596
• PubChem SID: 162034785
• PubChem CID: 44558539

CALCULATED PROPERTIES

• Acid pKa: 15.217455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5962503
• LogD (pH = 7.4): 1.5962503
• Log P: 1.5962503
• Molar Refractivity: 68.8644 cm^3
• Polarizability: 26.851816 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%