1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117509
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1c2c(n(c1)CCN1CCOCC1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn2CCN1CCOCC1
• InChI: InChI=1S/C14H17N3O3/c18-14(19)11-1-2-13-12(9-11)15-10-17(13)4-3-16-5-7-20-8-6-16/h1-2,9-10H,3-8H2,(H,18,19)
• InChIKey: MZFVTSPUJCAZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)ethyl]-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-(2-morpholin-4-ylethyl)-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13364586
• PubChem SID: 162089996
• PubChem CID: 29044366

CALCULATED PROPERTIES

• Acid pKa: 2.209277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5564517
• LogD (pH = 7.4): -1.6988999
• Log P: -1.4014474
• Molar Refractivity: 74.215 cm^3
• Polarizability: 29.433287 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.835

Product Information

• Purity: 95+%