2-chloro-3-(pyrrolidin-1-yl)pyrazine

• ChemBase ID: 59324
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: c1cnc(c(n1)Cl)N1CCCC1
• Canonical SMILES: Clc1nccnc1N1CCCC1
• InChI: InChI=1S/C8H10ClN3/c9-7-8(11-4-3-10-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2
• InChIKey: YNPNSGOWGHKGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(pyrrolidin-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-3-(pyrrolidin-1-yl)pyrazine
• Synonyms: 2-Chloro-3-pyrrolidin-1-ylpyrazine; 2-chloro-3-(1-pyrrolidinyl)pyrazine

Database IDs

• CAS Number: 1209459-63-1
• MDL Number: MFCD14702671
• PubChem SID: 162064087
• PubChem CID: 51072290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4704064
• LogD (pH = 7.4): 1.4704214
• Log P: 1.4704217
• Molar Refractivity: 49.8934 cm^3
• Polarizability: 18.28995 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false