2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol; sulfuric acid

• ChemBase ID: 90089
• Molecular Formular: C10H18N2O5S
• Molecular Mass: 278.32532
• Monoisotopic Mass: 278.09364269
• SMILES: N(c1ccc(cc1)N)(CCO)CC.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.OCCN(c1ccc(cc1)N)CC
• InChI: InChI=1S/C10H16N2O.H2O4S/c1-2-12(7-8-13)10-5-3-9(11)4-6-10;1-5(2,3)4/h3-6,13H,2,7-8,11H2,1H3;(H2,1,2,3,4)
• InChIKey: KAJALVWKFPQZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol; sulfuric acid
• IUPAC Traditional name: 2-[(4-aminophenyl)(ethyl)amino]ethanol; sulfuric acid
• Synonyms: CD-32, 2-[(4-Aminophenyl)(ethyl)amino]ethanol sulphate (salt); 4-Amino-N-ethyl-N-(2-hydroxyethyl)aniline sulphate; N-ETHYL-N-HYDROXYETHYL-p-PHENYLENEDIAMINE SULFATE; 2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol; sulfuric acid

Database IDs

• CAS Number: 4327-84-8
• MDL Number: MFCD00150603; MFCD00040597
• PubChem SID: 162076944
• PubChem CID: 2756529

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27014092
• LogD (pH = 7.4): 0.9003304
• Log P: 0.91906965
• Molar Refractivity: 56.2279 cm^3
• Polarizability: 20.591831 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179(dec.)°C
• Hydrophobicity(logP): 0.869

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05215214

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR5926

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