methyl(1,3-thiazol-4-ylmethyl)amine

• ChemBase ID: 263834
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1c(csc1)CNC
• Canonical SMILES: CNCc1cscn1
• InChI: InChI=1S/C5H8N2S/c1-6-2-5-3-8-4-7-5/h3-4,6H,2H2,1H3
• InChIKey: AIUGQZIAOAZYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1,3-thiazol-4-ylmethyl)amine; methyl[(1,3-thiazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl(1,3-thiazol-4-ylmethyl)amine
• Synonyms: methyl(1,3-thiazol-4-ylmethyl)amine; N-methyl-1-(1,3-thiazol-4-yl)methanamine; METHYL-THIAZOL-4-YLMETHYL-AMINE

Database IDs

• CAS Number: 120739-94-8
• MDL Number: MFCD06738815
• PubChem SID: 164319744
• PubChem CID: 22450503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1523051
• LogD (pH = 7.4): -0.41989115
• Log P: 0.27185932
• Molar Refractivity: 33.9922 cm^3
• Polarizability: 13.314963 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.146

Product Information

• Purity: 95%; 98%