(2-chloropyrimidin-4-yl)methanamine

• ChemBase ID: 803723
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: C(N)c1ccnc(n1)Cl
• Canonical SMILES: NCc1ccnc(n1)Cl
• InChI: InChI=1S/C5H6ClN3/c6-5-8-2-1-4(3-7)9-5/h1-2H,3,7H2
• InChIKey: YLWQRUVKEZYEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyrimidin-4-yl)methanamine
• IUPAC Traditional name: (2-chloropyrimidin-4-yl)methanamine
• Synonyms: (2-CHLOROPYRIMIDIN-4-YL)METHANAMINE

Database IDs

• CAS Number: 181363-10-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4829917
• LogD (pH = 7.4): -0.85256785
• Log P: 0.16552612
• Molar Refractivity: 36.1721 cm^3
• Polarizability: 13.928305 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%