6-chloro-N-cyclopentylpyrazin-2-amine

• ChemBase ID: 49558
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1c(NC2CCCC2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)NC1CCCC1
• InChI: InChI=1S/C9H12ClN3/c10-8-5-11-6-9(13-8)12-7-3-1-2-4-7/h5-7H,1-4H2,(H,12,13)
• InChIKey: LBQDAQLQAZKFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclopentylpyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-cyclopentylpyrazin-2-amine
• Synonyms: 6-Chloro-N-cyclopentyl-2-pyrazinamine

Database IDs

• CAS Number: 642459-02-7
• MDL Number: MFCD10597764
• PubChem SID: 162054321
• PubChem CID: 10104176

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.862692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7840596
• LogD (pH = 7.4): 1.7840604
• Log P: 1.7840604
• Molar Refractivity: 54.5308 cm^3
• Polarizability: 20.120234 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false