1-(4-tert-butylphenyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 297803
• Molecular Formular: C15H26Cl2N2
• Molecular Mass: 305.28634
• Monoisotopic Mass: 304.1473042
• SMILES: CC(C)(C)c1ccc(cc1)N1CCCNCC1.Cl.Cl
• Canonical SMILES: CC(c1ccc(cc1)N1CCNCCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C15H24N2.2ClH/c1-15(2,3)13-5-7-14(8-6-13)17-11-4-9-16-10-12-17;;/h5-8,16H,4,9-12H2,1-3H3;2*1H
• InChIKey: KSIPSLLJAXEUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-1,4-diazepane dihydrochloride
• Synonyms: 4-BPHP?2HCl; 1-(4-tert-Butylphenyl)homopiperazine dihydrochloride; 1-(4-叔丁基苯基)高哌嗪二盐酸盐

Database IDs

• CAS Number: 934992-03-7
• MDL Number: MFCD08436124
• PubChem SID: 180683334
• PubChem CID: 16119679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04643893
• LogD (pH = 7.4): 0.89951515
• Log P: 3.1503773
• Molar Refractivity: 74.7733 cm^3
• Polarizability: 28.807928 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-244°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%