3-[1-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 236088
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H19N3O5S/c1-17-13-3-2-11(24(21,22)18-6-8-23-9-7-18)10-12(13)16-14(17)4-5-15(19)20/h2-3,10H,4-9H2,1H3,(H,19,20)
• InChIKey: QVDXUOYLRVRYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-methyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-[1-methyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD04628447
• PubChem SID: 164291998
• PubChem CID: 3683279

CALCULATED PROPERTIES

• Acid pKa: 3.2943246
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.727002
• LogD (pH = 7.4): -3.1074276
• Log P: -0.5417808
• Molar Refractivity: 86.225 cm^3
• Polarizability: 35.118614 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.315

Product Information

• Purity: 95%