4-[(2-hydroxyethyl)(methyl)amino]benzoic acid

• ChemBase ID: 306673
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(c1ccc(N(CCO)C)cc1)O
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-11(6-7-12)9-4-2-8(3-5-9)10(13)14/h2-5,12H,6-7H2,1H3,(H,13,14)
• InChIKey: WNUGWSVNXGNCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)(methyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(2-hydroxyethyl)(methyl)amino]benzoic acid
• Synonyms: 4-[(2-hydroxyethyl)(methyl)amino]benzoic acid

Database IDs

• CAS Number: 769132-75-4
• MDL Number: MFCD05864553

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19633487
• LogD (pH = 7.4): -1.5811862
• Log P: 1.0487705
• Molar Refractivity: 54.0351 cm^3
• Polarizability: 19.959656 Å^3
• Polar Surface Area: 60.77 Å^2