3-chloro-2-(2-methyl-1H-imidazol-1-yl)aniline dihydrochloride

• ChemBase ID: 260285
• Molecular Formular: C10H12Cl3N3
• Molecular Mass: 280.58138
• Monoisotopic Mass: 279.00968044
• SMILES: n1(c2c(N)cccc2Cl)c(ncc1)C.Cl.Cl
• Canonical SMILES: Cc1nccn1c1c(N)cccc1Cl.Cl.Cl
• InChI: InChI=1S/C10H10ClN3.2ClH/c1-7-13-5-6-14(7)10-8(11)3-2-4-9(10)12;;/h2-6H,12H2,1H3;2*1H
• InChIKey: VIOSZOAOENZKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(2-methyl-1H-imidazol-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 3-chloro-2-(2-methylimidazol-1-yl)aniline dihydrochloride
• Synonyms: 3-chloro-2-(2-methyl-1H-imidazol-1-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD12197159
• PubChem SID: 164316195
• PubChem CID: 45791538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1795769
• LogD (pH = 7.4): 1.1445066
• Log P: 1.2785
• Molar Refractivity: 67.9523 cm^3
• Polarizability: 22.189127 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 1.989

Product Information

• Purity: 95%