3-aminopropane-1-thiol hydrochloride

• ChemBase ID: 144212
• Molecular Formular: C3H10ClNS
• Molecular Mass: 127.6362
• Monoisotopic Mass: 127.02224801
• SMILES: C(CN)CS.Cl
• Canonical SMILES: NCCCS.Cl
• InChI: InChI=1S/C3H9NS.ClH/c4-2-1-3-5;/h5H,1-4H2;1H
• InChIKey: GMEDUXHKSSWXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopropane-1-thiol hydrochloride
• IUPAC Traditional name: mercaptopropylamine hydrochloride
• Synonyms: (3-Mercaptopropyl)ammonium chloride; 3-Amino-1-propanethiol hydrochloride; 3-aminopropane-1-thiol hydrochloride

Database IDs

• CAS Number: 7211-54-3
• EC Number: 230-593-3
• MDL Number: MFCD00137453
• PubChem SID: 162238429
• PubChem CID: 197870

CALCULATED PROPERTIES

• Acid pKa: 9.861122
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.0168507
• LogD (pH = 7.4): -2.3537498
• Log P: -0.2906836
• Molar Refractivity: 27.1051 cm^3
• Polarizability: 10.843038 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C
• Hydrophobicity(logP): 0.171

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Linear Formula: C3H10ClNS

DETAILS

Sigma Aldrich - 739294

Packaging
250 mg in glass bottle