methyl 2,3-diaminobenzoate hydrochloride

• ChemBase ID: 166794
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1c(c(c(cc1)C(=O)OC)N)N.Cl
• Canonical SMILES: COC(=O)c1cccc(c1N)N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-12-8(11)5-3-2-4-6(9)7(5)10;/h2-4H,9-10H2,1H3;1H
• InChIKey: GBAAVOBNBHKJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-diaminobenzoate hydrochloride
• IUPAC Traditional name: methyl 2,3-diaminobenzoate hydrochloride
• Synonyms: Methyl 2,3-Diaminobenzoate Hydrochloride; 2,3-Diaminobenzoic Acid Methyl Ester Hydrochloride

Database IDs

• PubChem SID: 162260927
• PubChem CID: 46781227

CALCULATED PROPERTIES

• Acid pKa: 19.10231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9677306
• LogD (pH = 7.4): 0.9688565
• Log P: 0.9688709
• Molar Refractivity: 47.4841 cm^3
• Polarizability: 17.045818 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: >140°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D416211

1,2-Dibenzamidobenzene inhibitors of Human Factor Xa.

REFERENCES

• Topol, E., et al.: Circulation, 87, 1622 (1993)
• Brandstetter, H., et al.: J. Biol. Chem., 271, 29988 (1993)
• Maduskuie, T., et al.: J. Med. Chem., 41, 53 (1993)
• Takeuchi, K., et al.: Bioorg. Med. Chem. Lett., 9, 759 (1993)