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

• ChemBase ID: 271099
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: n1c(c(sc1N)C)C(C)C
• Canonical SMILES: Nc1nc(c(s1)C)C(C)C
• InChI: InChI=1S/C7H12N2S/c1-4(2)6-5(3)10-7(8)9-6/h4H,1-3H3,(H2,8,9)
• InChIKey: LTTMCOHWLSCDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(propan-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-isopropyl-5-methyl-1,3-thiazol-2-amine
• Synonyms: 5-methyl-4-(propan-2-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12784032
• PubChem SID: 164327009
• PubChem CID: 21138959

CALCULATED PROPERTIES

• Acid pKa: 17.878752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.29527
• LogD (pH = 7.4): 2.5046067
• Log P: 2.5081158
• Molar Refractivity: 44.2893 cm^3
• Polarizability: 16.443182 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%