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

• ChemBase ID: 31387
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: n1c(csc1N)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)c1csc(n1)N
• InChI: InChI=1S/C12H12N2OS/c1-7-4-9-5-8(2-3-11(9)15-7)10-6-16-12(13)14-10/h2-3,5-7H,4H2,1H3,(H2,13,14)
• InChIKey: WEPCMOGXKOWFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(2-Methyl-2,3-dihydro-benzofuran-5-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD07790539
• PubChem SID: 160994694
• PubChem CID: 6497060

CALCULATED PROPERTIES

• Acid pKa: 16.708656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.803601
• LogD (pH = 7.4): 2.81903
• Log P: 2.8192306
• Molar Refractivity: 64.3959 cm^3
• Polarizability: 25.566553 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false