1-(pyrimidin-2-yl)-1,4-diazepane dihydrochloride

• ChemBase ID: 269789
• Molecular Formular: C9H16Cl2N4
• Molecular Mass: 251.15614
• Monoisotopic Mass: 250.07520189
• SMILES: c1(N2CCCNCC2)ncccn1.Cl.Cl
• Canonical SMILES: N1CCCN(CC1)c1ncccn1.Cl.Cl
• InChI: InChI=1S/C9H14N4.2ClH/c1-4-11-9(12-5-1)13-7-2-3-10-6-8-13;;/h1,4-5,10H,2-3,6-8H2;2*1H
• InChIKey: ZEJOCZVSWBQVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-(pyrimidin-2-yl)-1,4-diazepane dihydrochloride
• Synonyms: 1-(pyrimidin-2-yl)-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD15071933
• PubChem SID: 164325699
• PubChem CID: 50988278

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8120964
• LogD (pH = 7.4): -1.715578
• Log P: 0.36059672
• Molar Refractivity: 52.7177 cm^3
• Polarizability: 19.681726 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%