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

• ChemBase ID: 263431
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: n1(c(ncc1)C)c1c(N)cccc1.Cl.Cl
• Canonical SMILES: Nc1ccccc1n1ccnc1C.Cl.Cl
• InChI: InChI=1S/C10H11N3.2ClH/c1-8-12-6-7-13(8)10-5-3-2-4-9(10)11;;/h2-7H,11H2,1H3;2*1H
• InChIKey: MBLYDNBESWHRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196083
• PubChem SID: 164319341
• PubChem CID: 45792338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37935787
• LogD (pH = 7.4): 0.62314135
• Log P: 0.7605
• Molar Refractivity: 63.1475 cm^3
• Polarizability: 20.336134 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%