1-[(4-chlorophenyl)(phenyl)methyl]-4-methyl-1,4-diazepane dihydrochloride

• ChemBase ID: 131743
• Molecular Formular: C19H25Cl3N2
• Molecular Mass: 387.7742
• Monoisotopic Mass: 386.10833185
• SMILES: CN1CCCN(CC1)C(c1ccccc1)c1ccc(cc1)Cl.Cl.Cl
• Canonical SMILES: CN1CCCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C19H23ClN2.2ClH/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17;;/h2-4,6-11,19H,5,12-15H2,1H3;2*1H
• InChIKey: JLVFQWFTNVMTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-methyl-1,4-diazepane dihydrochloride
• IUPAC Traditional name: homochlorcyclizine dihydrochloride
• Synonyms: Homochlorcyclizine dihydrochloride; 1-(对氯二苯基甲基)-4-甲基-1,4-二氮杂环庚烷; 高氯环秦 二盐酸盐

Database IDs

• CAS Number: 1982-36-1
• MDL Number: MFCD00058367
• PubChem SID: 24895480; 162226020
• PubChem CID: 656590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9544646
• LogD (pH = 7.4): 2.6017764
• Log P: 4.2100067
• Molar Refractivity: 94.6038 cm^3
• Polarizability: 37.026394 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: HM3675000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves