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

• ChemBase ID: 29720
• Molecular Formular: C7H8BrN3O2
• Molecular Mass: 246.06132
• Monoisotopic Mass: 244.97998851
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])N(C)C)Br
• Canonical SMILES: CN(c1ncc(cc1[N+](=O)[O-])Br)C
• InChI: InChI=1S/C7H8BrN3O2/c1-10(2)7-6(11(12)13)3-5(8)4-9-7/h3-4H,1-2H3
• InChIKey: SZNVATVPNHSUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-dimethyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-N,N-dimethyl-3-nitropyridin-2-amine
• Synonyms: 5-Bromo-N,N-dimethyl-3-nitropyridin-2-amine; 5-Bromo-N,N-dimethyl-3-nitropyridin-2-amine

Database IDs

• CAS Number: 1040682-46-9
• MDL Number: MFCD10574977
• PubChem SID: 160993027
• PubChem CID: 26076346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.16681
• LogD (pH = 7.4): 2.1668115
• Log P: 2.1668117
• Molar Refractivity: 52.5865 cm^3
• Polarizability: 19.174202 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): C7H8BrN3O2

DETAILS

Sigma Aldrich - ADE000428

Other Notes
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