methyl 3,4-diaminobenzoate hydrochloride

• ChemBase ID: 166795
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1c(c(cc(c1)C(=O)OC)N)N.Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N.Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-12-8(11)5-2-3-6(9)7(10)4-5;/h2-4H,9-10H2,1H3;1H
• InChIKey: VHQRLZRJSQHZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-diaminobenzoate hydrochloride
• IUPAC Traditional name: methyl 3,4-diaminobenzoate hydrochloride
• Synonyms: 4-(Methoxycarbonyl)-1,2-benzenediamine Hydrochloride; 4-Carbomethoxy-o-phenylenediamine Hydrochloride; 4-Methoxycarbonyl-o-phenylenediamine Hydrochloride; Methyl 3,4-Diaminobenzenecarboxylate Hydrochloride; Methyl 3,4-Diaminobenzoate Hydrochloride; 3,4-Diaminobenzoic Acid Methyl Ester Hydrochloride

Database IDs

• CAS Number: 1210824-92-2
• PubChem SID: 162260928
• PubChem CID: 18174645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31768125
• LogD (pH = 7.4): 0.31885588
• Log P: 0.31887087
• Molar Refractivity: 47.4841 cm^3
• Polarizability: 17.04392 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D416215

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)