methyl 3-(carbamoylamino)benzoate

• ChemBase ID: 251958
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1)N
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N
• InChI: InChI=1S/C9H10N2O3/c1-14-8(12)6-3-2-4-7(5-6)11-9(10)13/h2-5H,1H3,(H3,10,11,13)
• InChIKey: CANIDQGAPAHUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(carbamoylamino)benzoate
• IUPAC Traditional name: methyl 3-(carbamoylamino)benzoate
• Synonyms: methyl 3-[(aminocarbonyl)amino]benzoate

Database IDs

• CAS Number: 65081-75-6
• MDL Number: MFCD00219842
• PubChem SID: 164307868
• PubChem CID: 2822841

CALCULATED PROPERTIES

• Acid pKa: 13.312777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8808876
• LogD (pH = 7.4): 0.8808871
• Log P: 0.8808876
• Molar Refractivity: 51.623 cm^3
• Polarizability: 18.97247 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%