4-(2-aminoethyl)benzene-1-sulfonamide

• ChemBase ID: 6384
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(ccc(cc1)CCN)S(=O)(=O)N
• Canonical SMILES: NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
• InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-aminoethyl)benzenesulfonamide
• Synonyms: 4-(2-AMINOETHYL)BENZENESULFONAMIDE; 4-(2-Aminoethyl)benzenesulfonamide; 4-(2-aminoethyl)benzene-1-sulfonamide; 4-(2-氨乙基)苯磺酰胺; 4-(2-氨基乙基)苯磺胺

Database IDs

• CAS Number: 35303-76-5
• EC Number: 252-501-0
• MDL Number: MFCD00010301
• PubChem SID: 162103453; 24856636
• PubChem CID: 169682

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.498841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.010683
• LogD (pH = 7.4): -2.2332172
• Log P: -0.3067431
• Molar Refractivity: 51.4443 cm^3
• Polarizability: 20.742992 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.06
• LOG S: -1.97
• Solubility (Water): 2.13e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C; 150-152 °C(lit.); 150-152°C
• Hydrophobicity(logP): -0.404

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), CA5A(763), CA5B(11238), CA9(768)mouse ... Car13(71934), Car5a(12352)

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: H2NCH2CH2C6H4SO2NH2

DETAILS

DrugBank - DB08782

Drug information: experimental

Sigma Aldrich - 275247

Packaging
25, 100 g in glass bottle