4-[2-(carbamoylamino)ethyl]benzoic acid

• ChemBase ID: 244612
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NCCc1ccc(C(=O)O)cc1)N
• Canonical SMILES: NC(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H12N2O3/c11-10(15)12-6-5-7-1-3-8(4-2-7)9(13)14/h1-4H,5-6H2,(H,13,14)(H3,11,12,15)
• InChIKey: PFAPWSJUQICCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(carbamoylamino)ethyl]benzoic acid
• IUPAC Traditional name: 4-[2-(carbamoylamino)ethyl]benzoic acid
• Synonyms: 4-[2-(carbamoylamino)ethyl]benzoic acid

Database IDs

• MDL Number: MFCD12113994
• PubChem SID: 164300522
• PubChem CID: 43665813

CALCULATED PROPERTIES

• Acid pKa: 4.06786
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.91388994
• LogD (pH = 7.4): -2.5883043
• Log P: 0.5305594
• Molar Refractivity: 54.6631 cm^3
• Polarizability: 20.56951 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.536

Product Information

• Purity: 95%