5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide

• ChemBase ID: 121528
• Molecular Formular: C14H21N3O6
• Molecular Mass: 327.33304
• Monoisotopic Mass: 327.14303541
• SMILES: C(=O)(c1cc(C(=O)NCC(O)CO)cc(c1)N)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1cc(N)cc(c1)C(=O)NCC(CO)O)O
• InChI: InChI=1S/C14H21N3O6/c15-10-2-8(13(22)16-4-11(20)6-18)1-9(3-10)14(23)17-5-12(21)7-19/h1-3,11-12,18-21H,4-7,15H2,(H,16,22)(H,17,23)
• InChIKey: XOZGAPXHJKSZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
• IUPAC Traditional name: 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide
• Synonyms: 5-amino-N,N'-bis(2,3-dihydroxypropyl)isophthalamide; 5-amino-N1,N3-bis(2,3-dihydroxypropyl)isophthalamide

Database IDs

• CAS Number: 203515-86-0
• MDL Number: MFCD00270835
• PubChem SID: 162215881
• PubChem CID: 2772121

CALCULATED PROPERTIES

• Acid pKa: 13.575744
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -3.348074
• LogD (pH = 7.4): -3.3479235
• Log P: -3.3479214
• Molar Refractivity: 83.2182 cm^3
• Polarizability: 30.852428 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.469

Product Information

• Purity: 95%