2,3,4,5,6-pentahydroxyhexyl 2-aminobenzoate

• ChemBase ID: 203424
• Molecular Formular: C13H19NO7
• Molecular Mass: 301.29246
• Monoisotopic Mass: 301.11615195
• SMILES: c1(C(=O)OCC(C(C(C(O)CO)O)O)O)c(N)cccc1
• Canonical SMILES: OCC(C(C(C(COC(=O)c1ccccc1N)O)O)O)O
• InChI: InChI=1S/C13H19NO7/c14-8-4-2-1-3-7(8)13(20)21-6-10(17)12(19)11(18)9(16)5-15/h1-4,9-12,15-19H,5-6,14H2
• InChIKey: YPZRJRIKRNDDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxyhexyl 2-aminobenzoate
• IUPAC Traditional name: 2,3,4,5,6-pentahydroxyhexyl 2-aminobenzoate

Database IDs

• PubChem SID: 164259334
• PubChem CID: 3758352

CALCULATED PROPERTIES

• Acid pKa: 12.582656
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.4137934
• LogD (pH = 7.4): -1.4136497
• Log P: -1.4136449
• Molar Refractivity: 72.926 cm^3
• Polarizability: 28.372665 Å^3
• Polar Surface Area: 153.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds