pyrimidin-2-ylmethanamine dihydrochloride

• ChemBase ID: 240967
• Molecular Formular: C5H9Cl2N3
• Molecular Mass: 182.05106
• Monoisotopic Mass: 181.01735266
• SMILES: c1(ncccn1)CN.Cl.Cl
• Canonical SMILES: NCc1ncccn1.Cl.Cl
• InChI: InChI=1S/C5H7N3.2ClH/c6-4-5-7-2-1-3-8-5;;/h1-3H,4,6H2;2*1H
• InChIKey: AQTAWMYRWLBOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-2-ylmethanamine dihydrochloride
• IUPAC Traditional name: pyrimidin-2-ylmethanamine dihydrochloride
• Synonyms: pyrimidin-2-ylmethanamine dihydrochloride

Database IDs

• MDL Number: MFCD09997895
• PubChem SID: 164296877
• PubChem CID: 71756671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5295417
• LogD (pH = 7.4): -0.83975744
• Log P: -0.3547704
• Molar Refractivity: 30.7064 cm^3
• Polarizability: 11.901853 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -1.36

Product Information

• Purity: 95%