4-[(diethylamino)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117754
• Molecular Formular: C8H15N3S
• Molecular Mass: 185.2898
• Monoisotopic Mass: 185.0986685
• SMILES: n1c(scc1CN(CC)CC)N
• Canonical SMILES: CCN(Cc1csc(n1)N)CC
• InChI: InChI=1S/C8H15N3S/c1-3-11(4-2)5-7-6-12-8(9)10-7/h6H,3-5H2,1-2H3,(H2,9,10)
• InChIKey: DKOQMAIYIUCEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(diethylamino)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(diethylamino)methyl]-1,3-thiazol-2-amine dihydrochloride; 4-[(diethylamino)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08729241
• PubChem SID: 162105801
• PubChem CID: 16227678

CALCULATED PROPERTIES

• Acid pKa: 16.673782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82262576
• LogD (pH = 7.4): 0.8363132
• Log P: 1.2238473
• Molar Refractivity: 52.9578 cm^3
• Polarizability: 19.96782 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Partition Coefficient: 0.859
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl