methyl 3-[(3-nitropyridin-4-yl)amino]propanoate

• ChemBase ID: 236435
• Molecular Formular: C9H11N3O4
• Molecular Mass: 225.20134
• Monoisotopic Mass: 225.07495585
• SMILES: [N+](=O)(c1c(NCCC(=O)OC)ccnc1)[O-]
• Canonical SMILES: COC(=O)CCNc1ccncc1[N+](=O)[O-]
• InChI: InChI=1S/C9H11N3O4/c1-16-9(13)3-5-11-7-2-4-10-6-8(7)12(14)15/h2,4,6H,3,5H2,1H3,(H,10,11)
• InChIKey: LMLFNGJWVQXNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3-nitropyridin-4-yl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(3-nitropyridin-4-yl)amino]propanoate
• Synonyms: methyl 3-[(3-nitropyridin-4-yl)amino]propanoate

Database IDs

• MDL Number: MFCD12806953
• PubChem SID: 164292345
• PubChem CID: 51890155

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51994276
• LogD (pH = 7.4): 0.6766821
• Log P: 0.6792258
• Molar Refractivity: 56.9727 cm^3
• Polarizability: 20.704609 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%