2-chloro-6-(3-methylpiperidin-1-yl)pyrazine

• ChemBase ID: 48408
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: n1c(N2CC(CCC2)C)cncc1Cl
• Canonical SMILES: CC1CCCN(C1)c1cncc(n1)Cl
• InChI: InChI=1S/C10H14ClN3/c1-8-3-2-4-14(7-8)10-6-12-5-9(11)13-10/h5-6,8H,2-4,7H2,1H3
• InChIKey: HUHYVRHJMZWXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(3-methylpiperidin-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(3-methylpiperidin-1-yl)pyrazine
• Synonyms: 2-Chloro-6-(3-methyl-1-piperidinyl)pyrazine

Database IDs

• MDL Number: MFCD13561856
• PubChem SID: 162053171
• PubChem CID: 53409115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2799609
• LogD (pH = 7.4): 2.279963
• Log P: 2.2799633
• Molar Refractivity: 58.966 cm^3
• Polarizability: 21.954556 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