2-(1H-imidazol-1-yl)aniline hydrochloride

• ChemBase ID: 144373
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: c1ccc(c(c1)N)n1ccnc1.Cl
• Canonical SMILES: Nc1ccccc1n1cncc1.Cl
• InChI: InChI=1S/C9H9N3.ClH/c10-8-3-1-2-4-9(8)12-6-5-11-7-12;/h1-7H,10H2;1H
• InChIKey: APTDXVXTLJBUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)aniline hydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)aniline hydrochloride
• Synonyms: 2-(1H-Imidazol-1-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD18428104
• PubChem SID: 162238588
• PubChem CID: 50944210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20039034
• LogD (pH = 7.4): 0.4401451
• Log P: 0.4777
• Molar Refractivity: 58.7068 cm^3
• Polarizability: 18.570034 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H10ClN3

DETAILS

Sigma Aldrich - CBR01035

Analysis Note
may contain up to 1.5 eq HCl
Other Notes
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Legal Information
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