4-[2-(dimethylamino)acetamido]benzoic acid

• ChemBase ID: 125002
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)CN(C)C
• Canonical SMILES: CN(CC(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C11H14N2O3/c1-13(2)7-10(14)12-9-5-3-8(4-6-9)11(15)16/h3-6H,7H2,1-2H3,(H,12,14)(H,15,16)
• InChIKey: RDFYSFAVDYSXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)acetamido]benzoic acid
• IUPAC Traditional name: 4-[2-(dimethylamino)acetamido]benzoic acid
• Synonyms: 4-[(N,N-dimethylglycyl)amino]benzoic acid hydrochloride; 4-(2-(dimethylamino)acetamido)benzoic acid

Database IDs

• CAS Number: 302601-81-6
• MDL Number: MFCD09836249
• PubChem SID: 162219355
• PubChem CID: 19577452

CALCULATED PROPERTIES

• Acid pKa: 4.0884433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8141574
• LogD (pH = 7.4): -2.1465113
• Log P: -1.8209555
• Molar Refractivity: 61.6062 cm^3
• Polarizability: 22.76539 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true