N-cyclopropyl-3-nitropyridin-4-amine

• ChemBase ID: 265652
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: [N+](=O)(c1c(NC2CC2)ccnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1NC1CC1
• InChI: InChI=1S/C8H9N3O2/c12-11(13)8-5-9-4-3-7(8)10-6-1-2-6/h3-6H,1-2H2,(H,9,10)
• InChIKey: OXWIUZUWZJVMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-nitropyridin-4-amine
• IUPAC Traditional name: N-cyclopropyl-3-nitropyridin-4-amine
• Synonyms: N-cyclopropyl-3-nitropyridin-4-amine

Database IDs

• MDL Number: MFCD11184481
• PubChem SID: 164321562
• PubChem CID: 22349359

CALCULATED PROPERTIES

• Acid pKa: 19.25446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1766514
• LogD (pH = 7.4): 1.2823211
• Log P: 1.2839003
• Molar Refractivity: 48.6308 cm^3
• Polarizability: 17.282187 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%