2-hydroxybenzoic acid; diethylamine

• ChemBase ID: 109908
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: CCNCC.OC(=O)c1ccccc1O
• Canonical SMILES: OC(=O)c1ccccc1O.CCNCC
• InChI: InChI=1S/C7H6O3.C4H11N/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-4-2/h1-4,8H,(H,9,10);5H,3-4H2,1-2H3
• InChIKey: JGMKRAUEFASZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzoic acid; diethylamine
• IUPAC Traditional name: diethylamine; salicylic
• Synonyms: DIETHYLAMINE SALICYLATE

Database IDs

• CAS Number: 4419-92-5
• EC Number: 224-586-4
• PubChem SID: 162095370
• PubChem CID: 9837223

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.298781 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100°C

DETAILS

MP Biomedicals - 05212994

MP Biomedicals Rare Chemical collection