2-chloro-6-(pyrrolidin-1-yl)pyrazine

• ChemBase ID: 48398
• Molecular Formular: C8H10ClN3
• Molecular Mass: 183.6381
• Monoisotopic Mass: 183.05632502
• SMILES: n1c(N2CCCC2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)N1CCCC1
• InChI: InChI=1S/C8H10ClN3/c9-7-5-10-6-8(11-7)12-3-1-2-4-12/h5-6H,1-4H2
• InChIKey: JWMYNAAPKTUCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyrrolidin-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(pyrrolidin-1-yl)pyrazine
• Synonyms: 2-Chloro-6-(1-pyrrolidinyl)pyrazine; 2-Chloro-6-(pyrrolidin-1-yl)pyrazine

Database IDs

• CAS Number: 1000339-30-9
• MDL Number: MFCD09864953
• PubChem SID: 162053161
• PubChem CID: 26967054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4704194
• LogD (pH = 7.4): 1.4704217
• Log P: 1.4704217
• Molar Refractivity: 49.8934 cm^3
• Polarizability: 18.287086 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.454

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%