1-(3,4-dichlorophenyl)-1,4-diazepane dihydrochloride

• ChemBase ID: 245625
• Molecular Formular: C11H16Cl4N2
• Molecular Mass: 318.07014
• Monoisotopic Mass: 316.00675924
• SMILES: N1(c2cc(c(cc2)Cl)Cl)CCCNCC1.Cl.Cl
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C11H14Cl2N2.2ClH/c12-10-3-2-9(8-11(10)13)15-6-1-4-14-5-7-15;;/h2-3,8,14H,1,4-7H2;2*1H
• InChIKey: ZSVYDEBACXYVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-1,4-diazepane dihydrochloride
• Synonyms: 1-(3,4-dichlorophenyl)-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD23144108
• PubChem SID: 164301535
• PubChem CID: 71757756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37980223
• LogD (pH = 7.4): 0.58834815
• Log P: 2.8134105
• Molar Refractivity: 65.717 cm^3
• Polarizability: 25.232193 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.168

Product Information

• Purity: 95%