pyrimidin-4-ylmethanamine dihydrochloride

• ChemBase ID: 63082
• Molecular Formular: C5H9Cl2N3
• Molecular Mass: 182.05106
• Monoisotopic Mass: 181.01735266
• SMILES: Cl.Cl.n1cnccc1CN
• Canonical SMILES: NCc1ccncn1.Cl.Cl
• InChI: InChI=1S/C5H7N3.2ClH/c6-3-5-1-2-7-4-8-5;;/h1-2,4H,3,6H2;2*1H
• InChIKey: OTWVWZYBUZELMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidin-4-ylmethanamine dihydrochloride
• IUPAC Traditional name: pyrimidin-4-ylmethanamine dihydrochloride
• Synonyms: 4-Aminomethylpyrimidine dihydrochloride

Database IDs

• CAS Number: 618446-08-5
• MDL Number: MFCD07781107
• PubChem SID: 162028821
• PubChem CID: 45595827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3955812
• LogD (pH = 7.4): -1.7673115
• Log P: -0.74302423
• Molar Refractivity: 30.6735 cm^3
• Polarizability: 11.900802 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%