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

• ChemBase ID: 158163
• Molecular Formular: C10H20N2O6S
• Molecular Mass: 296.3406
• Monoisotopic Mass: 296.10420737
• SMILES: CCN(CCO)c1ccc(cc1)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OCCN(c1ccc(cc1)N)CC.O
• InChI: InChI=1S/C10H16N2O.H2O4S.H2O/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);1H2
• InChIKey: HUISMDQQFGXRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol sulfuric acid hydrate
• IUPAC Traditional name: 2-[(4-aminophenyl)(ethyl)amino]ethanol sulfuric acid hydrate
• Synonyms: N-Ethyl-N-(2-hydroxyethyl)-p-phenylenediamine sulfate salt monohydrate; N-乙基-N-(2-羟乙基)-对苯二胺 硫酸盐 一水合物

Database IDs

• CAS Number: 4327-84-8
• EC Number: 224-361-0
• MDL Number: MFCD00150603
• Beilstein Number: 3789014
• PubChem SID: 24845685; 162252299
• PubChem CID: 20189862

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 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C10H16N2O · H2SO4 · H2O