6-chloro-N-(propan-2-yl)pyrazin-2-amine

• ChemBase ID: 49352
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1c(NC(C)C)cncc1Cl
• Canonical SMILES: CC(Nc1cncc(n1)Cl)C
• InChI: InChI=1S/C7H10ClN3/c1-5(2)10-7-4-9-3-6(8)11-7/h3-5H,1-2H3,(H,10,11)
• InChIKey: PIWWMTHWFUORGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(propan-2-yl)pyrazin-2-amine
• IUPAC Traditional name: 6-chloro-N-isopropylpyrazin-2-amine
• Synonyms: 6-Chloro-N-isopropyl-2-pyrazinamine; 6-Chloro-N-isopropylpyrazin-2-amine; 2-Chloro-6-(isopropylamino)pyrazine

Database IDs

• CAS Number: 951884-00-7
• MDL Number: MFCD09800979
• PubChem SID: 162054115
• PubChem CID: 26370024

CALCULATED PROPERTIES

• Acid pKa: 18.233868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2027407
• LogD (pH = 7.4): 1.2027414
• Log P: 1.2027415
• Molar Refractivity: 47.285 cm^3
• Polarizability: 17.171408 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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