dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 43523
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1c(sc(c1C)C)N
• Canonical SMILES: Nc1sc(c(n1)C)C
• InChI: InChI=1S/C5H8N2S/c1-3-4(2)8-5(6)7-3/h1-2H3,(H2,6,7)
• InChIKey: XMXLBDNVSIHRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: dimethyl-1,3-thiazol-2-amine
• Synonyms: 4,5-dimethylthiazol-2-amine; 4,5-dimethyl-1,3-thiazol-2-amine hydrochloride; 4,5-Dimethyl-thiazol-2-ylamine; 4,5-Dimethyl-1,3-thiazol-2-amine; 4,5-Dimethyl-1,3-thiazol-2-amine; 2-Amino-4,5-dimethyl-1,3-thiazole

Database IDs

• CAS Number: 2289-75-0
• MDL Number: MFCD00012711; MFCD00462425
• PubChem SID: 162048286
• PubChem CID: 73238

CALCULATED PROPERTIES

• Acid pKa: 17.92066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99507034
• LogD (pH = 7.4): 1.2597964
• Log P: 1.2645936
• Molar Refractivity: 35.0879 cm^3
• Polarizability: 12.777794 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 274°C; 66 - 69 °C; 66-69°C
• Partition Coefficient: 1.089
• Hydrophobicity(logP): 1.177

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Salt Data: HCl