4-nitropyridin-3-amine

• ChemBase ID: 293420
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: O=[N+](c1c(N)cncc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccncc1N
• InChI: InChI=1S/C5H5N3O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H,6H2
• InChIKey: SXIUYRNIWXQXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitropyridin-3-amine
• IUPAC Traditional name: 4-nitropyridin-3-amine
• Synonyms: 3-Amino-4-nitropyridine

Database IDs

• CAS Number: 13505-02-7
• MDL Number: MFCD04114232
• PubChem SID: 180678951
• PubChem CID: 586943

CALCULATED PROPERTIES

• Acid pKa: 18.983265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51661897
• LogD (pH = 7.4): 0.5166315
• Log P: 0.5166316
• Molar Refractivity: 34.922 cm^3
• Polarizability: 12.529914 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%