2-nitro-5-(piperidin-1-yl)benzamide

• ChemBase ID: 40642
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: c1(c(ccc(c1)N1CCCCC1)[N+](=O)[O-])C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C12H15N3O3/c13-12(16)10-8-9(4-5-11(10)15(17)18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H2,13,16)
• InChIKey: UPXUGZZQMDNPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(piperidin-1-yl)benzamide
• IUPAC Traditional name: 2-nitro-5-(piperidin-1-yl)benzamide
• Synonyms: 2-Nitro-5-piperidinobenzenecarboxamide

Database IDs

• CAS Number: 421558-77-2
• MDL Number: MFCD03791176
• PubChem SID: 162045405
• PubChem CID: 2763564

CALCULATED PROPERTIES

• Acid pKa: 12.287471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7222773
• LogD (pH = 7.4): 1.7222853
• Log P: 1.7222803
• Molar Refractivity: 69.0317 cm^3
• Polarizability: 24.69818 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%