5-amino-2-(carboxymethyl)benzoic acid

• ChemBase ID: 802790
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(C(=O)O)c(ccc(c1)N)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C(=O)O)N
• InChI: InChI=1S/C9H9NO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3,10H2,(H,11,12)(H,13,14)
• InChIKey: SPHCOCASDAOIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(carboxymethyl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(carboxymethyl)benzoic acid
• Synonyms: 5-AMINO-2-(CARBOXYMETHYL)BENZOIC ACID

Database IDs

• CAS Number: 22901-69-5

CALCULATED PROPERTIES

• Acid pKa: 2.7164955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2722635
• LogD (pH = 7.4): -5.5452714
• Log P: -0.21851967
• Molar Refractivity: 49.3222 cm^3
• Polarizability: 18.093264 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%