1-[(5-chloro-1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

• ChemBase ID: 271363
• Molecular Formular: C10H17ClN4
• Molecular Mass: 228.72178
• Monoisotopic Mass: 228.11417424
• SMILES: n1(c(ncc1Cl)CN1CCCNCC1)C
• Canonical SMILES: Clc1cnc(n1C)CN1CCNCCC1
• InChI: InChI=1S/C10H17ClN4/c1-14-9(11)7-13-10(14)8-15-5-2-3-12-4-6-15/h7,12H,2-6,8H2,1H3
• InChIKey: OHIKHQREQDROBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,4-diazepane
• Synonyms: 1-[(5-chloro-1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD11182309
• PubChem SID: 164327273
• PubChem CID: 43144075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4002066
• LogD (pH = 7.4): -2.5766168
• Log P: -0.06389821
• Molar Refractivity: 62.2059 cm^3
• Polarizability: 24.185188 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%