3-nitro-N-(oxolan-2-ylmethyl)pyridin-4-amine

• ChemBase ID: 273324
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: [N+](=O)(c1c(NCC2OCCC2)ccnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnccc1NCC1CCCO1
• InChI: InChI=1S/C10H13N3O3/c14-13(15)10-7-11-4-3-9(10)12-6-8-2-1-5-16-8/h3-4,7-8H,1-2,5-6H2,(H,11,12)
• InChIKey: HECKSMIQBAMODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-(oxolan-2-ylmethyl)pyridin-4-amine
• IUPAC Traditional name: 3-nitro-N-(oxolan-2-ylmethyl)pyridin-4-amine
• Synonyms: 3-nitro-N-(oxolan-2-ylmethyl)pyridin-4-amine

Database IDs

• MDL Number: MFCD11184516
• PubChem SID: 164329234
• PubChem CID: 43114091

CALCULATED PROPERTIES

• Acid pKa: 18.312675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1289078
• LogD (pH = 7.4): 1.2353325
• Log P: 1.2369248
• Molar Refractivity: 59.6743 cm^3
• Polarizability: 21.675194 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): -0.239

Product Information

• Purity: 95%