4-(dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine

• ChemBase ID: 23963
• Molecular Formular: C8H9N3S2
• Molecular Mass: 211.30716
• Monoisotopic Mass: 211.0237893
• SMILES: c1(c2nc(sc2)N)sc(nc1C)C
• Canonical SMILES: Cc1nc(c(s1)c1csc(n1)N)C
• InChI: InChI=1S/C8H9N3S2/c1-4-7(13-5(2)10-4)6-3-12-8(9)11-6/h3H,1-2H3,(H2,9,11)
• InChIKey: MQRVWXNHZWZVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine; 2',4'-Dimethyl-[4,5']bithiazolyl-2-ylamine

Database IDs

• CAS Number: 435341-84-7
• MDL Number: MFCD00775052
• PubChem SID: 160987270
• PubChem CID: 3112394

CALCULATED PROPERTIES

• Acid pKa: 16.537436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.422955
• LogD (pH = 7.4): 1.430278
• Log P: 1.4303721
• Molar Refractivity: 54.229 cm^3
• Polarizability: 21.505808 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.664

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%