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

• ChemBase ID: 33429
• Molecular Formular: C7H14Cl2N2OS
• Molecular Mass: 245.16986
• Monoisotopic Mass: 244.02038944
• SMILES: n1c(c(sc1COC)CN)C.Cl.Cl
• Canonical SMILES: COCc1nc(c(s1)CN)C.Cl.Cl
• InChI: InChI=1S/C7H12N2OS.2ClH/c1-5-6(3-8)11-7(9-5)4-10-2;;/h3-4,8H2,1-2H3;2*1H
• InChIKey: KCVLQNAYMOHABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026784
• PubChem SID: 160996736
• PubChem CID: 46736899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7159648
• LogD (pH = 7.4): -1.1078675
• Log P: -0.02944019
• Molar Refractivity: 45.0095 cm^3
• Polarizability: 17.62509 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false