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

• ChemBase ID: 33426
• Molecular Formular: C8H16Cl2N2S
• Molecular Mass: 243.19704
• Monoisotopic Mass: 242.04112488
• SMILES: n1c(scc1CCN)C(C)C.Cl.Cl
• Canonical SMILES: NCCc1csc(n1)C(C)C.Cl.Cl
• InChI: InChI=1S/C8H14N2S.2ClH/c1-6(2)8-10-7(3-4-9)5-11-8;;/h5-6H,3-4,9H2,1-2H3;2*1H
• InChIKey: JDFFFQMFBGKSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026781
• PubChem SID: 160996733
• PubChem CID: 46736897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5483084
• LogD (pH = 7.4): -0.63081837
• Log P: 1.4428785
• Molar Refractivity: 47.5591 cm^3
• Polarizability: 18.668262 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false