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

• ChemBase ID: 33430
• Molecular Formular: C8H16Cl2N2S
• Molecular Mass: 243.19704
• Monoisotopic Mass: 242.04112488
• SMILES: n1c(sc(c1C)CN)C(C)C.Cl.Cl
• Canonical SMILES: NCc1sc(nc1C)C(C)C.Cl.Cl
• InChI: InChI=1S/C8H14N2S.2ClH/c1-5(2)8-10-6(3)7(4-9)11-8;;/h5H,4,9H2,1-3H3;2*1H
• InChIKey: INKHXSIRUDYVJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methanamine dihydrochloride
• IUPAC Traditional name: (2-isopropyl-4-methyl-1,3-thiazol-5-yl)methanamine dihydrochloride
• Synonyms: (2-Isopropyl-4-methyl-1,3-thiazol-5-yl)-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD12026785
• PubChem SID: 160996737
• PubChem CID: 46736900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4130882
• LogD (pH = 7.4): 0.09016352
• Log P: 1.3882035
• Molar Refractivity: 47.7575 cm^3
• Polarizability: 18.667582 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false