4-methyl-5-nitropyridin-2-amine hydrate

• ChemBase ID: 261606
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: [N+](=O)(c1c(cc(nc1)N)C)[O-].O
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1C)N.O
• InChI: InChI=1S/C6H7N3O2.H2O/c1-4-2-6(7)8-3-5(4)9(10)11;/h2-3H,1H3,(H2,7,8);1H2
• InChIKey: HIUVXYVYTSKYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitropyridin-2-amine hydrate
• IUPAC Traditional name: 4-methyl-5-nitropyridin-2-amine hydrate
• Synonyms: 4-methyl-5-nitropyridin-2-amine hydrate

Database IDs

• MDL Number: MFCD13195828
• PubChem SID: 164317516
• PubChem CID: 45791845

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9666203
• LogD (pH = 7.4): 0.97441024
• Log P: 0.97451055
• Molar Refractivity: 41.2809 cm^3
• Polarizability: 14.2735615 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.744

Product Information

• Purity: 95%