(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methanamine dihydrochloride

• ChemBase ID: 51272
• Molecular Formular: C6H15Cl2N3
• Molecular Mass: 200.1094
• Monoisotopic Mass: 199.06430286
• SMILES: C1(=NCCCN1C)CN.Cl.Cl
• Canonical SMILES: NCC1=NCCCN1C.Cl.Cl
• InChI: InChI=1S/C6H13N3.2ClH/c1-9-4-2-3-8-6(9)5-7;;/h2-5,7H2,1H3;2*1H
• InChIKey: PSRWZACAMIOOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methanamine dihydrochloride
• Synonyms: (1-Methyl- 1,4,5,6 tetrahyrdo-pyrimidin-2-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD16090014
• PubChem SID: 162056035
• PubChem CID: 12621844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.348195
• LogD (pH = 7.4): -3.7484546
• Log P: -1.2328937
• Molar Refractivity: 37.8672 cm^3
• Polarizability: 14.440835 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%