5-chloro-2-(pyrrolidin-3-yl)pyrimidine

• ChemBase ID: 803791
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c1(cnc(nc1)C1CNCC1)Cl
• Canonical SMILES: Clc1cnc(nc1)C1CNCC1
• InChI: InChI=1S/C8H10ClN3/c9-7-4-11-8(12-5-7)6-1-2-10-3-6/h4-6,10H,1-3H2
• InChIKey: ORNZXZSEMJFUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyrrolidin-3-yl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(pyrrolidin-3-yl)pyrimidine
• Synonyms: 5-CHLORO-2-(PYRROLIDIN-3-YL)PYRIMIDINE

Database IDs

• CAS Number: 944903-08-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4953094
• LogD (pH = 7.4): -1.9765605
• Log P: 0.86084086
• Molar Refractivity: 47.8281 cm^3
• Polarizability: 18.537832 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%