1-[4-(tert-butoxy)phenyl]-1,4-diazepane hydrochloride

• ChemBase ID: 297792
• Molecular Formular: C15H25ClN2O
• Molecular Mass: 284.8248
• Monoisotopic Mass: 284.16554111
• SMILES: O(c1ccc(cc1)N1CCCNCC1)C(C)(C)C.Cl
• Canonical SMILES: CC(Oc1ccc(cc1)N1CCNCCC1)(C)C.Cl
• InChI: InChI=1S/C15H24N2O.ClH/c1-15(2,3)18-14-7-5-13(6-8-14)17-11-4-9-16-10-12-17;/h5-8,16H,4,9-12H2,1-3H3;1H
• InChIKey: BTLKGKAEOATWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tert-butoxy)phenyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-[4-(tert-butoxy)phenyl]-1,4-diazepane hydrochloride
• Synonyms: 4-BOPH?HCl; 1-(4-tert-Butoxyphenyl)homopiperazine monohydrochloride; 1-(4-叔丁氧基苯基)高哌嗪盐酸盐

Database IDs

• CAS Number: 934991-96-5
• MDL Number: MFCD16251545
• PubChem SID: 180683323
• PubChem CID: 73012337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.696399
• LogD (pH = 7.4): 0.245134
• Log P: 2.5016093
• Molar Refractivity: 76.3762 cm^3
• Polarizability: 29.530056 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-201°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%