(4-tert-butyl-1,3-thiazol-2-yl)methanamine

• ChemBase ID: 270872
• Molecular Formular: C8H14N2S
• Molecular Mass: 170.27516
• Monoisotopic Mass: 170.08776946
• SMILES: n1c(csc1CN)C(C)(C)C
• Canonical SMILES: NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C8H14N2S/c1-8(2,3)6-5-11-7(4-9)10-6/h5H,4,9H2,1-3H3
• InChIKey: COFQRTLOIPDNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butyl-1,3-thiazol-2-yl)methanamine
• IUPAC Traditional name: (4-tert-butyl-1,3-thiazol-2-yl)methanamine
• Synonyms: 1-(4-tert-butyl-1,3-thiazol-2-yl)methanamine; (4-tert-butyl-1,3-thiazol-2-yl)methanamine

Database IDs

• CAS Number: 184839-20-1
• MDL Number: MFCD05222069
• PubChem SID: 164326782
• PubChem CID: 4274577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60874534
• LogD (pH = 7.4): 1.0856944
• Log P: 1.76188
• Molar Refractivity: 47.3607 cm^3
• Polarizability: 18.749166 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.264

Product Information

• Purity: 95%