tert-butyl 4-(3-hydroxyphenyl)-1,4-diazepane-1-carboxylate

• ChemBase ID: 92176
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: Oc1cc(ccc1)N1CCN(CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: Oc1cccc(c1)N1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-9-5-8-17(10-11-18)13-6-4-7-14(19)12-13/h4,6-7,12,19H,5,8-11H2,1-3H3
• InChIKey: QDERCJJDCUXJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-hydroxyphenyl)-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-hydroxyphenyl)-1,4-diazepane-1-carboxylate
• Synonyms: tert-butyl 4-(3-hydroxyphenyl)perhydro-1,4-diazepine-1-carboxylate; tert-Butyl 4-(3-hydroxyphenyl)perhydro-1,4-diazepine-1-carboxylate; 4-(3-Hydroxyphenyl)-1,4-diazepane, N1-BOC protected 95%

Database IDs

• CAS Number: 886851-68-9
• MDL Number: MFCD08690329
• PubChem SID: 162078874
• PubChem CID: 18525947

CALCULATED PROPERTIES

• Acid pKa: 9.770775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5753772
• LogD (pH = 7.4): 2.5829856
• Log P: 2.5849488
• Molar Refractivity: 83.0834 cm^3
• Polarizability: 31.665886 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142.7-144°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%