N-ethyl-3-nitropyridin-4-amine

• ChemBase ID: 67812
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1c(c(ccn1)NCC)[N+](=O)[O-]
• Canonical SMILES: CCNc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O2/c1-2-9-6-3-4-8-5-7(6)10(11)12/h3-5H,2H2,1H3,(H,8,9)
• InChIKey: RFSOTSMANIOZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-nitropyridin-4-amine
• IUPAC Traditional name: N-ethyl-3-nitropyridin-4-amine
• Synonyms: 4-(Ethylamino)-3-nitropyridine

Database IDs

• CAS Number: 562825-95-0
• MDL Number: MFCD02266948
• PubChem SID: 162033547
• PubChem CID: 21937597

CALCULATED PROPERTIES

• Acid pKa: 19.742134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1577989
• LogD (pH = 7.4): 1.1749198
• Log P: 1.1751437
• Molar Refractivity: 45.164 cm^3
• Polarizability: 16.166056 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%