2-(1H-imidazol-1-yl)pyridin-3-amine dihydrochloride

• ChemBase ID: 258897
• Molecular Formular: C8H10Cl2N4
• Molecular Mass: 233.0978
• Monoisotopic Mass: 232.0282517
• SMILES: n1(c2ncccc2N)cncc1.Cl.Cl
• Canonical SMILES: Nc1cccnc1n1cncc1.Cl.Cl
• InChI: InChI=1S/C8H8N4.2ClH/c9-7-2-1-3-11-8(7)12-5-4-10-6-12;;/h1-6H,9H2;2*1H
• InChIKey: IIQGOPZDXSQCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)pyridin-3-amine dihydrochloride
• IUPAC Traditional name: 2-(imidazol-1-yl)pyridin-3-amine dihydrochloride
• Synonyms: 2-(1H-imidazol-1-yl)pyridin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD11802533
• PubChem SID: 164314807
• PubChem CID: 42937284

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7713632
• LogD (pH = 7.4): -0.16388394
• Log P: -0.1356
• Molar Refractivity: 56.8634 cm^3
• Polarizability: 16.984123 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.221

Product Information

• Purity: 95%