N-cyclopropyl-4-methyl-3-nitropyridin-2-amine

• ChemBase ID: 165271
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1cnc(c(c1C)[N+](=O)[O-])NC1CC1
• Canonical SMILES: Cc1ccnc(c1[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C9H11N3O2/c1-6-4-5-10-9(8(6)12(13)14)11-7-2-3-7/h4-5,7H,2-3H2,1H3,(H,10,11)
• InChIKey: LZHYUKOOUYNDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: N-cyclopropyl-4-methyl-3-nitropyridin-2-amine
• Synonyms: N-Cyclopropyl-4-methyl-3-nitro-2-pyridinamine

Database IDs

• CAS Number: 284686-17-5
• PubChem SID: 162259404
• PubChem CID: 10488018

CALCULATED PROPERTIES

• Acid pKa: 15.381189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3789084
• LogD (pH = 7.4): 2.3916147
• Log P: 2.3917792
• Molar Refractivity: 53.9855 cm^3
• Polarizability: 19.040596 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - C988760

Intermediate in the preparation of Nevirapine metabolites.