6-(aminomethyl)-1,4-dihydropyrimidin-4-one dihydrochloride

• ChemBase ID: 63181
• Molecular Formular: C5H9Cl2N3O
• Molecular Mass: 198.05046
• Monoisotopic Mass: 197.01226728
• SMILES: n1c(=O)cc([nH]c1)CN.Cl.Cl
• Canonical SMILES: NCc1[nH]cnc(=O)c1.Cl.Cl
• InChI: InChI=1S/C5H7N3O.2ClH/c6-2-4-1-5(9)8-3-7-4;;/h1,3H,2,6H2,(H,7,8,9);2*1H
• InChIKey: PVZURJYIHWJAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-1,4-dihydropyrimidin-4-one dihydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-1H-pyrimidin-4-one dihydrochloride
• Synonyms: 6-(Aminomethyl)-1H-pyrimidin-4-one dihydrochloride

Database IDs

• CAS Number: 1269054-56-9
• MDL Number: MFCD19982769
• PubChem SID: 162028920
• PubChem CID: 50944273

CALCULATED PROPERTIES

• Acid pKa: 7.9583178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4063044
• LogD (pH = 7.4): -2.1327193
• Log P: -2.2356076
• Molar Refractivity: 33.6795 cm^3
• Polarizability: 12.45755 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%