4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid

• ChemBase ID: 185025
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: C1(C(C(C(C(O1)C)O)O)O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)
• InChIKey: WOQRPBXJCRJRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)amino]benzoic acid

Database IDs

• PubChem SID: 164240935
• PubChem CID: 2865125

CALCULATED PROPERTIES

• Acid pKa: 4.690715
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.1345376
• LogD (pH = 7.4): -2.9123952
• Log P: -0.26344532
• Molar Refractivity: 69.6264 cm^3
• Polarizability: 26.810946 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds