1-[3-(tert-butoxy)phenyl]-1,4-diazepane hydrochloride

• ChemBase ID: 297831
• Molecular Formular: C15H25ClN2O
• Molecular Mass: 284.8248
• Monoisotopic Mass: 284.16554111
• SMILES: CC(C)(C)Oc1cccc(c1)N1CCCNCC1.Cl
• Canonical SMILES: CC(Oc1cccc(c1)N1CCNCCC1)(C)C.Cl
• InChI: InChI=1S/C15H24N2O.ClH/c1-15(2,3)18-14-7-4-6-13(12-14)17-10-5-8-16-9-11-17;/h4,6-7,12,16H,5,8-11H2,1-3H3;1H
• InChIKey: LEELSLDWYCMCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(tert-butoxy)phenyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-[3-(tert-butoxy)phenyl]-1,4-diazepane hydrochloride
• Synonyms: 3-BOPH?HCl; 1-(3-tert-Butoxyphenyl)homopiperazine monohydrochloride; 1-(3-叔丁氧基苯基)高哌嗪单盐酸盐

Database IDs

• CAS Number: 934992-04-8
• MDL Number: MFCD16172200
• PubChem SID: 180683362
• PubChem CID: 16119680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69232076
• LogD (pH = 7.4): 0.2706936
• Log P: 2.5016093
• Molar Refractivity: 76.3762 cm^3
• Polarizability: 29.531248 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%