2-(azetidin-3-yl)-4-methylpyrimidine dihydrochloride

• ChemBase ID: 63050
• Molecular Formular: C8H13Cl2N3
• Molecular Mass: 222.11492
• Monoisotopic Mass: 221.04865279
• SMILES: c1(nc(ccn1)C)C1CNC1.Cl.Cl
• Canonical SMILES: Cc1ccnc(n1)C1CNC1.Cl.Cl
• InChI: InChI=1S/C8H11N3.2ClH/c1-6-2-3-10-8(11-6)7-4-9-5-7;;/h2-3,7,9H,4-5H2,1H3;2*1H
• InChIKey: PQAWSRJKENHPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)-4-methylpyrimidine dihydrochloride
• IUPAC Traditional name: 2-(azetidin-3-yl)-4-methylpyrimidine dihydrochloride
• Synonyms: 2-Azetidin-3-yl-4-methyl-pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD21606273
• PubChem SID: 162028789
• PubChem CID: 71298998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0185814
• LogD (pH = 7.4): -1.702184
• Log P: 0.22308104
• Molar Refractivity: 42.8598 cm^3
• Polarizability: 16.544117 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false