N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 68498
• Molecular Formular: C4H6N2S
• Molecular Mass: 114.16884
• Monoisotopic Mass: 114.0251692
• SMILES: s1c(ncc1)NC
• Canonical SMILES: CNc1nccs1
• InChI: InChI=1S/C4H6N2S/c1-5-4-6-2-3-7-4/h2-3H,1H3,(H,5,6)
• InChIKey: DWVCPSQPTSNMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: N-methyl-1,3-thiazol-2-amine
• Synonyms: N-Methyl-2-thiazolamine; N-Methylthiazol-2-aMine; N-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 6142/6/9; 6142-06-9
• MDL Number: MFCD09966061
• PubChem SID: 162034229
• PubChem CID: 11959081

CALCULATED PROPERTIES

• Acid pKa: 16.856556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77693695
• LogD (pH = 7.4): 0.7889115
• Log P: 0.78906673
• Molar Refractivity: 30.9335 cm^3
• Polarizability: 11.106026 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%