2-(dimethylamino)ethane-1-thiol hydrochloride

• ChemBase ID: 108903
• Molecular Formular: C4H12ClNS
• Molecular Mass: 141.66278
• Monoisotopic Mass: 141.03789807
• SMILES: Cl.CN(C)CCS
• Canonical SMILES: SCCN(C)C.Cl
• InChI: InChI=1S/C4H11NS.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H
• InChIKey: NRVFDGZJTPCULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethane-1-thiol hydrochloride
• IUPAC Traditional name: captamine hydrochloride
• Synonyms: 2-DIMETHYLAMINOETHANETHIOL HYDROCHLORIDE; MEDA; 2-(Dimethylamino)ethanethiol hydrochloride; MEDA; 2-二甲氨基乙硫醇 盐酸盐

Database IDs

• CAS Number: 13242-44-9; 23693-25-6
• EC Number: 236-221-6
• MDL Number: MFCD00012633
• Beilstein Number: 3906670
• PubChem SID: 162094470; 24889984; 24893430
• PubChem CID: 25798
• Chemspider ID: 24034
• KEGG ID: D03376
• Wikipedia Title: MEDA

CALCULATED PROPERTIES

• Acid pKa: 10.153179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.592688
• LogD (pH = 7.4): -0.9891
• Log P: 0.31804267
• Molar Refractivity: 32.463 cm^3
• Polarizability: 12.688985 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-160 °C(lit.)
• Fluorescence: λex 340 nm; λem 450 nm (after derivatization with OPA and glycerol)

Safety Information

• RTECS: KJ1051000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95%
• Grade: for fluorescence; purum
• Linear Formula: (CH3)2NCH2CH2SH · HCl

DETAILS

MP Biomedicals - 05209171

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D141003

Application
Metal-complexing agent
Packaging
25, 100 g in glass bottle

Sigma Aldrich - 94326

Application
Alternative for 2-mercaptoethanol in the preparation of OPA reagent for the derivatization of amino acids. Forms a more stable longer-lasting fluorophore with OPA than 2-mercaptoethanol. 2 g required in 950 mL OPA reagent (2 g corresponds to 1 mL 2-mercaptoethanol).