methyl(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 285498
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1c(scc1)CNC
• Canonical SMILES: CNCc1nccs1
• InChI: InChI=1S/C5H8N2S/c1-6-4-5-7-2-3-8-5/h2-3,6H,4H2,1H3
• InChIKey: MNHGOWYUJYMPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1,3-thiazol-2-ylmethyl)amine; methyl[(1,3-thiazol-2-yl)methyl]amine
• IUPAC Traditional name: methyl(1,3-thiazol-2-ylmethyl)amine
• Synonyms: N-methyl-1-(1,3-thiazol-2-yl)methanamine; methyl(1,3-thiazol-2-ylmethyl)amine; METHYL-THIAZOL-2-YLMETHYL-AMINE

Database IDs

• CAS Number: 144163-68-8
• MDL Number: MFCD02854205
• PubChem SID: 180671029
• PubChem CID: 18939834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0088365
• LogD (pH = 7.4): -0.29525954
• Log P: 0.2635539
• Molar Refractivity: 33.8414 cm^3
• Polarizability: 13.317502 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%