methyl 2-amino-5-nitrobenzoate

• ChemBase ID: 81449
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: O(C(=O)c1c(ccc(c1)[N+](=O)[O-])N)C
• Canonical SMILES: COC(=O)c1cc(ccc1N)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4/c1-14-8(11)6-4-5(10(12)13)2-3-7(6)9/h2-4H,9H2,1H3
• InChIKey: VOQBLPBLKSXCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-amino-5-nitrobenzoate
• Synonyms: 2-(Methoxycarbonyl)-4-nitroaniline; Methyl 2-amino-5-nitrobenzoate

Database IDs

• CAS Number: 3816-62-4
• MDL Number: MFCD00278157
• PubChem SID: 162068568
• PubChem CID: 2777346

CALCULATED PROPERTIES

• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.398658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7377806
• LogD (pH = 7.4): 1.737781
• Log P: 1.737781
• Molar Refractivity: 49.1042 cm^3
• Polarizability: 17.873337 Å^3

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 95+%; 97%