2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid

• ChemBase ID: 275131
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: c1(c(ccc(c1)C)N(CCOC)CCOC)C(=O)O
• Canonical SMILES: COCCN(c1ccc(cc1C(=O)O)C)CCOC
• InChI: InChI=1S/C14H21NO4/c1-11-4-5-13(12(10-11)14(16)17)15(6-8-18-2)7-9-19-3/h4-5,10H,6-9H2,1-3H3,(H,16,17)
• InChIKey: HOOVWKXAPBHQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid
• IUPAC Traditional name: 2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid
• Synonyms: 2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD17088315
• PubChem SID: 164331041
• PubChem CID: 54593533

CALCULATED PROPERTIES

• Acid pKa: 4.532783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1476359
• LogD (pH = 7.4): -0.62410796
• Log P: 2.1583428
• Molar Refractivity: 74.871 cm^3
• Polarizability: 28.013395 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%