2-(5-chloropyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 803657
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: C(Cc1ncc(cn1)Cl)N
• Canonical SMILES: NCCc1ncc(cn1)Cl
• InChI: InChI=1S/C6H8ClN3/c7-5-3-9-6(1-2-8)10-4-5/h3-4H,1-2,8H2
• InChIKey: GLMIXRBDSPZVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloropyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloropyrimidin-2-yl)ethanamine
• Synonyms: 2-(5-CHLOROPYRIMIDIN-2-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7321894
• LogD (pH = 7.4): -1.5821978
• Log P: 0.40019807
• Molar Refractivity: 40.2106 cm^3
• Polarizability: 15.589563 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%