4-methylbenzene-1-sulfonic acid; N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine

• ChemBase ID: 53473
• Molecular Formular: C16H17Cl2N3O3S
• Molecular Mass: 402.29548
• Monoisotopic Mass: 401.03676778
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.C1(=NCCN1)Nc1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1NC1=NCCN1)Cl.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C9H9Cl2N3.C7H8O3S/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3H,4-5H2,(H2,12,13,14);2-5H,1H3,(H,8,9,10)
• InChIKey: GLEWMLFXCSBZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine
• IUPAC Traditional name: clonidine; p-toluenesulfonic acid
• Synonyms: N-(2,6-Dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD17012616
• PubChem SID: 162058236
• PubChem CID: 12281497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26298487
• LogD (pH = 7.4): 1.6616611
• Log P: 2.4850886
• Molar Refractivity: 59.0888 cm^3
• Polarizability: 21.926537 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false