2-(1,3-thiazol-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 272321
• Molecular Formular: C5H10Cl2N2S
• Molecular Mass: 201.1173
• Monoisotopic Mass: 199.99417469
• SMILES: n1c(csc1)CCN.Cl.Cl
• Canonical SMILES: NCCc1ncsc1.Cl.Cl
• InChI: InChI=1S/C5H8N2S.2ClH/c6-2-1-5-3-8-4-7-5;;/h3-4H,1-2,6H2;2*1H
• InChIKey: WNBVPHXGUOQHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1,3-thiazol-4-yl)ethanamine dihydrochloride
• Synonyms: 2-(1,3-thiazol-4-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD09759130
• PubChem SID: 164328231
• PubChem CID: 21125994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9135818
• LogD (pH = 7.4): -1.9892883
• Log P: 0.07629166
• Molar Refractivity: 33.917 cm^3
• Polarizability: 13.235496 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.223

Product Information

• Purity: 95%