N,N-dimethyl-3-nitropyridin-2-amine

• ChemBase ID: 29718
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1cnc(c(c1)[N+](=O)[O-])N(C)C
• Canonical SMILES: CN(c1ncccc1[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O2/c1-9(2)7-6(10(11)12)4-3-5-8-7/h3-5H,1-2H3
• InChIKey: HOESCRDIWBIVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-nitropyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-3-nitropyridin-2-amine
• Synonyms: N,N-Dimethyl-3-nitropyridin-2-amine; N,N-Dimethyl-3-nitropyridin-2-amine

Database IDs

• CAS Number: 5028-23-9
• MDL Number: MFCD00956024
• PubChem SID: 160993025
• PubChem CID: 556588

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3979666
• LogD (pH = 7.4): 1.3980578
• Log P: 1.398059
• Molar Refractivity: 44.9637 cm^3
• Polarizability: 16.169754 Å^3
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H9N3O2

DETAILS

Sigma Aldrich - ADE000426

Other Notes
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