4-(aminomethyl)benzene-1-sulfonamide hydrochloride

• ChemBase ID: 68462
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(ccc(cc1)CN)S(=O)(=O)N.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C7H10N2O2S.ClH/c8-5-6-1-3-7(4-2-6)12(9,10)11;/h1-4H,5,8H2,(H2,9,10,11);1H
• InChIKey: SIACJRVYIPXFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)benzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: emilene hydrochloride
• Synonyms: 4-Aminomethylbenzenesulfonamide hydrochloride; p-AMINOMETHYLBENZENESULFONAMIDE HYDROCHLORIDE; 4-Aminomethylbenzenesulfonamide hydrochloride; Mafenide; Marfanil; 4-Homosulfanilamide; p-AMINOMETHYLBENZENE-SULFONAMIDE; 甲磺灭脓; 磺胺灭脓; 磺胺米隆; 对氨甲苯磺酰胺 盐酸盐

Database IDs

• CAS Number: 138-37-4
• EC Number: 205-325-3
• MDL Number: MFCD00013005
• PubChem SID: 162034193; 24890627
• PubChem CID: 67313

CALCULATED PROPERTIES

• Acid pKa: 10.268118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2564728
• LogD (pH = 7.4): -2.1509197
• Log P: -0.54320914
• Molar Refractivity: 46.6893 cm^3
• Polarizability: 18.980124 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• Storage Warning: IRRITANT
• RTECS: XT5425000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 42/43
• Safety Statements: 22-36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: ≥95%; 95+%; 97%

DETAILS

MP Biomedicals - 05203105

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154750

(Mafenide; Marfanil; 4-Homosulfanilamide) Hydrochloride Crystalline