bis(4-[2-(butylamino)-1-hydroxyethyl]phenol); sulfuric acid

• ChemBase ID: 157718
• Molecular Formular: C24H40N2O8S
• Molecular Mass: 516.648
• Monoisotopic Mass: 516.25053725
• SMILES: CCCCNCC(c1ccc(cc1)O)O.CCCCNCC(c1ccc(cc1)O)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CCCCNCC(c1ccc(cc1)O)O.CCCCNCC(c1ccc(cc1)O)O
• InChI: InChI=1S/2C12H19NO2.H2O4S/c2*1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10;1-5(2,3)4/h2*4-7,12-15H,2-3,8-9H2,1H3;(H2,1,2,3,4)
• InChIKey: PARMADWNFXEEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-[2-(butylamino)-1-hydroxyethyl]phenol); sulfuric acid
• IUPAC Traditional name: sulfuric acid; bis(vasculat)
• Synonyms: α-(Butylamino)methyl-p-hydroxybenzyl alcohol; Bamethane hemisulfate salt; α-(丁基氨基)甲基-对羟基苄醇; 丁酚胺 半硫酸盐

Database IDs

• CAS Number: 5716-20-1
• EC Number: 227-214-9
• MDL Number: MFCD00058304
• PubChem SID: 162251855
• PubChem CID: 9871212

CALCULATED PROPERTIES

• Acid pKa: 9.196921
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2678983
• LogD (pH = 7.4): -0.27689
• Log P: 1.1426792
• Molar Refractivity: 61.123 cm^3
• Polarizability: 24.122568 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DN9205000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard, for drug analysis
• Linear Formula: HOC6H4CH(OH)CH2NH(CH2)3CH3 · 1/2 H2SO4