2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethan-1-amine

• ChemBase ID: 117205
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(csc1CCN)C(C)C
• Canonical SMILES: NCCc1scc(n1)C(C)C
• InChI: InChI=1S/C8H14N2S/c1-6(2)7-5-11-8(10-7)3-4-9/h5-6H,3-4,9H2,1-2H3
• InChIKey: NKWDCUDTXYWPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-(4-isopropyl-1,3-thiazol-2-yl)ethanamine
• Synonyms: [2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]amine dihydrocloride; 2-(4-isopropyl-1,3-thiazol-2-yl)ethanamine

Database IDs

• MDL Number: MFCD05221350
• PubChem SID: 162107151
• PubChem CID: 3917998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5362103
• LogD (pH = 7.4): -0.5282525
• Log P: 1.4428785
• Molar Refractivity: 47.5591 cm^3
• Polarizability: 18.66806 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.659

Product Information

• Purity: 95+%
• Salt Data: 2 HCl