4-carbamimidoylphenyl benzoate hydrochloride

• ChemBase ID: 105784
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: Cl.NC(=N)c1ccc(OC(=O)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc(cc1)C(=N)N.Cl
• InChI: InChI=1S/C14H12N2O2.ClH/c15-13(16)10-6-8-12(9-7-10)18-14(17)11-4-2-1-3-5-11;/h1-9H,(H3,15,16);1H
• InChIKey: FUWJMFDIDBBJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamimidoylphenyl benzoate hydrochloride
• IUPAC Traditional name: 4-carbamimidoylphenyl benzoate hydrochloride
• Synonyms: APB; Try Inhibitor; AMIDINOPHENYL BENZOATE HYDROCHLORIDE

Database IDs

• PubChem SID: 162105906
• PubChem CID: 44134530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13979669
• LogD (pH = 7.4): 0.14801368
• Log P: 2.5551498
• Molar Refractivity: 79.5334 cm^3
• Polarizability: 26.16715 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02194099

Hydrochloride
A trypsin-like serine protease inhibitor.

REFERENCES

• Markwardt, F., et al., Acta Biol. Meg. Germ. , 28 : k19-k25, (1972).