N-methyl-3-nitropyridin-2-amine

• ChemBase ID: 29717
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1ccnc(c1[N+](=O)[O-])NC
• Canonical SMILES: CNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O2/c1-7-6-5(9(10)11)3-2-4-8-6/h2-4H,1H3,(H,7,8)
• InChIKey: SILGRKFIVIVPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: N-methyl-3-nitropyridin-2-amine
• Synonyms: N-Methyl-3-nitro-2-pyridinamine; N-Methyl-3-nitropyridin-2-amine; 2-(Methylamino)-3-nitropyridine; N-Methyl-3-nitropyridin-2-amine

Database IDs

• CAS Number: 4093-88-3
• MDL Number: MFCD00223335
• PubChem SID: 160993024
• PubChem CID: 556349

CALCULATED PROPERTIES

• Acid pKa: 16.136229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4126614
• LogD (pH = 7.4): 1.4127916
• Log P: 1.4127933
• Molar Refractivity: 40.7289 cm^3
• Polarizability: 14.346839 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C
• Partition Coefficient: 0.659

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%