4-methoxy-3-nitropyridin-2-amine

• ChemBase ID: 87536
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: n1c(c(c(cc1)OC)[N+](=O)[O-])N
• Canonical SMILES: COc1ccnc(c1[N+](=O)[O-])N
• InChI: InChI=1S/C6H7N3O3/c1-12-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)
• InChIKey: PHZNRPWDIPHQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-nitropyridin-2-amine
• IUPAC Traditional name: 4-methoxy-3-nitropyridin-2-amine
• Synonyms: 4-Methoxy-3-nitro-pyridin-2-ylamine; 4-Methoxy-3-nitropyridin-2-amine; 2-Amino-4-methoxy-3-nitropyridine; 4-Methoxy-3-nitropyridin-2-aMine

Database IDs

• CAS Number: 84487-08-1
• MDL Number: MFCD07437843
• PubChem SID: 162074576
• PubChem CID: 13040390

CALCULATED PROPERTIES

• Acid pKa: 15.607647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94360834
• LogD (pH = 7.4): 0.9532929
• Log P: 0.9534179
• Molar Refractivity: 41.6987 cm^3
• Polarizability: 15.091589 Å^3
• Polar Surface Area: 91.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate; Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 183-186°C; 183-186°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%