[(5-methyl-1,3-thiazol-2-yl)methyl](propan-2-yl)amine dihydrochloride

• ChemBase ID: 55624
• Molecular Formular: C8H16Cl2N2S
• Molecular Mass: 243.19704
• Monoisotopic Mass: 242.04112488
• SMILES: n1c(sc(c1)C)CNC(C)C.Cl.Cl
• Canonical SMILES: CC(NCc1ncc(s1)C)C.Cl.Cl
• InChI: InChI=1S/C8H14N2S.2ClH/c1-6(2)9-5-8-10-4-7(3)11-8;;/h4,6,9H,5H2,1-3H3;2*1H
• InChIKey: OOECJZPWCALEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methyl-1,3-thiazol-2-yl)methyl](propan-2-yl)amine dihydrochloride
• IUPAC Traditional name: isopropyl[(5-methyl-1,3-thiazol-2-yl)methyl]amine dihydrochloride
• Synonyms: N-[(5-Methyl-1,3-thiazol-2-yl)methyl]propan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD18071407
• PubChem SID: 162060387
• PubChem CID: 56773657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8214776
• LogD (pH = 7.4): 0.9127309
• Log P: 1.6827977
• Molar Refractivity: 48.0651 cm^3
• Polarizability: 18.752876 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false