6-methoxy-3-nitropyridin-2-amine

• ChemBase ID: 13774
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(c(ccc(n1)OC)[N+](=O)[O-])N
• Canonical SMILES: COc1ccc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H7N3O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3,(H2,7,8)
• InChIKey: RDJILYVRVOTMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-methoxy-3-nitropyridin-2-amine
• Synonyms: 2-Amino-3-nitro-6-methoxypyridine; 6-methoxy-3-nitropyridin-2-amine; 6-Methoxy-3-nitro-2-pyridinamine; 2-Amino-6-methoxy-3-nitropyridine; 6-Methoxy-3-nitropyridin-2-amine; 2-Amino-6-methoxy-3-nitropyridine; 2-氨基-6-甲氧基-3-硝酸吡啶; 2-氨基-6-甲氧基-3-硝基吡啶

Database IDs

• CAS Number: 73896-36-3
• EC Number: None
• MDL Number: MFCD03206481
• PubChem SID: 160977081
• PubChem CID: 3852428

CALCULATED PROPERTIES

• Acid pKa: 15.579884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5478735
• LogD (pH = 7.4): 1.5478754
• Log P: 1.5478754
• Molar Refractivity: 42.0122 cm^3
• Polarizability: 15.094146 Å^3
• Polar Surface Area: 91.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 170-171 °C; 170-172°C; 170-172°C; 171-172°C
• Hydrophobicity(logP): 1.654

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38-43
• Safety Statements: 26-36/37; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338-P342 + P311

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H7N3O3

DETAILS

Sigma Aldrich - 704598

Packaging
1, 5 g in glass bottle