2-(1,4-diazepan-1-yl)-1H-1,3-benzodiazole dihydrochloride

• ChemBase ID: 267690
• Molecular Formular: C12H18Cl2N4
• Molecular Mass: 289.20412
• Monoisotopic Mass: 288.09085196
• SMILES: c1(nc2c([nH]1)cccc2)N1CCCNCC1.Cl.Cl
• Canonical SMILES: C1NCCN(CC1)c1nc2c([nH]1)cccc2.Cl.Cl
• InChI: InChI=1S/C12H16N4.2ClH/c1-2-5-11-10(4-1)14-12(15-11)16-8-3-6-13-7-9-16;;/h1-2,4-5,13H,3,6-9H2,(H,14,15);2*1H
• InChIKey: KKBCIPBOJYKKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)-1H-1,3-benzodiazole dihydrochloride
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)-1H-1,3-benzodiazole dihydrochloride
• Synonyms: 2-(1,4-diazepan-1-yl)-1H-1,3-benzodiazole dihydrochloride

Database IDs

• MDL Number: MFCD16547618
• PubChem SID: 164323600
• PubChem CID: 47003082

CALCULATED PROPERTIES

• Acid pKa: 12.293561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1259031
• LogD (pH = 7.4): -0.64833504
• Log P: 1.5758293
• Molar Refractivity: 64.4912 cm^3
• Polarizability: 25.81291 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 357 - 359°C
• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%