4-(pyrimidin-2-yl)aniline dihydrochloride

• ChemBase ID: 274716
• Molecular Formular: C10H11Cl2N3
• Molecular Mass: 244.12044
• Monoisotopic Mass: 243.03300273
• SMILES: c1(ncccn1)c1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)c1ncccn1.Cl.Cl
• InChI: InChI=1S/C10H9N3.2ClH/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10;;/h1-7H,11H2;2*1H
• InChIKey: SOUSMEMCORDITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(pyrimidin-2-yl)aniline dihydrochloride
• Synonyms: 4-(pyrimidin-2-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD18838959
• PubChem SID: 164330626
• PubChem CID: 54593334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6155767
• LogD (pH = 7.4): 1.6173271
• Log P: 1.6173494
• Molar Refractivity: 62.8338 cm^3
• Polarizability: 19.970709 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%