(4-methyl-1,3-thiazol-2-yl)methanamine

• ChemBase ID: 55611
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1c(scc1C)CN
• Canonical SMILES: Cc1csc(n1)CN
• InChI: InChI=1S/C5H8N2S/c1-4-3-8-5(2-6)7-4/h3H,2,6H2,1H3
• InChIKey: OJEGLCVIHVSMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,3-thiazol-2-yl)methanamine
• IUPAC Traditional name: (4-methyl-1,3-thiazol-2-yl)methanamine
• Synonyms: [(4-Methyl-1,3-thiazol-2-yl)methyl]amine dihydrochloride; 1-(4-methyl-1,3-thiazol-2-yl)methanamine; (4-methyl-1,3-thiazol-2-yl)methylamine

Database IDs

• CAS Number: 51221-45-5
• MDL Number: MFCD06740636; MFCD05222067
• PubChem SID: 162060374
• PubChem CID: 4667189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4355993
• LogD (pH = 7.4): -0.7418667
• Log P: -0.03765635
• Molar Refractivity: 33.6583 cm^3
• Polarizability: 13.235595 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%