1-(1,3-thiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55530
• Molecular Formular: C5H10Cl2N2S
• Molecular Mass: 201.1173
• Monoisotopic Mass: 199.99417469
• SMILES: c1(nccs1)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1nccs1)N.Cl.Cl
• InChI: InChI=1S/C5H8N2S.2ClH/c1-4(6)5-7-2-3-8-5;;/h2-4H,6H2,1H3;2*1H
• InChIKey: UNYQILZWYRHSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)ethanamine dihydrochloride
• Synonyms: [1-(1,3-Thiazol-2-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 432047-36-4
• MDL Number: MFCD18071411
• PubChem SID: 162060293
• PubChem CID: 53433516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0384672
• LogD (pH = 7.4): -0.3476002
• Log P: 0.39973772
• Molar Refractivity: 33.5607 cm^3
• Polarizability: 13.317536 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false