1-(2-chloropyrimidin-4-yl)azepane

• ChemBase ID: 804971
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: N1(CCCCCC1)c1ccnc(n1)Cl
• Canonical SMILES: Clc1nccc(n1)N1CCCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-10-12-6-5-9(13-10)14-7-3-1-2-4-8-14/h5-6H,1-4,7-8H2
• InChIKey: YJYMMSKOKOREMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyrimidin-4-yl)azepane
• IUPAC Traditional name: 1-(2-chloropyrimidin-4-yl)azepane
• Synonyms: 1-(2-CHLOROPYRIMIDIN-4-YL)AZEPANE

Database IDs

• CAS Number: 141924-04-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9552279
• LogD (pH = 7.4): 2.9557157
• Log P: 2.955722
• Molar Refractivity: 59.706 cm^3
• Polarizability: 22.002436 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%