2-chloro-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 75576
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: N1(c2ccnc(n2)Cl)CCCC1
• Canonical SMILES: Clc1nccc(n1)N1CCCC1
• InChI: InChI=1S/C8H10ClN3/c9-8-10-4-3-7(11-8)12-5-1-2-6-12/h3-4H,1-2,5-6H2
• InChIKey: OSBZWNGXKCNMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 1-(2-Chloropyrimidin-4-yl)pyrrolidine; 2-Chloro-4-(pyrrolidin-1-yl)pyrimidine 98%; 2-chloro-4-(pyrrolidin-1-yl)pyrimidine

Database IDs

• CAS Number: 35691-20-4
• MDL Number: MFCD09475891
• PubChem SID: 162040494
• PubChem CID: 10773821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0660903
• LogD (pH = 7.4): 2.0665784
• Log P: 2.0665846
• Molar Refractivity: 50.504 cm^3
• Polarizability: 18.334284 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.454

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%