3-amino-5-(methoxycarbonyl)benzoate

• ChemBase ID: 796370
• Molecular Formular: C9H8NO4-
• Molecular Mass: 194.16412
• Monoisotopic Mass: 194.04533274
• SMILES: O(C(=O)c1cc(cc(c1)C(=O)[O-])N)C
• Canonical SMILES: COC(=O)c1cc(N)cc(c1)C(=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,10H2,1H3,(H,11,12)/p-1
• InChIKey: QGGKQIDRZUUHAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(methoxycarbonyl)benzoate
• IUPAC Traditional name: 3-amino-5-(methoxycarbonyl)benzoate
• Synonyms: MonoMethyl-5-AMino-Isophthalate

Database IDs

• CAS Number: 28179-47-7

CALCULATED PROPERTIES

• Acid pKa: 4.5434914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19790216
• LogD (pH = 7.4): -1.9700851
• Log P: 0.80537975
• Molar Refractivity: 60.877 cm^3
• Polarizability: 18.21489 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%