5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 279616
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(ncc(s1)Cc1cc2c(OCCO2)cc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H12N2O2S/c13-12-14-7-9(17-12)5-8-1-2-10-11(6-8)16-4-3-15-10/h1-2,6-7H,3-5H2,(H2,13,14)
• InChIKey: FAYZOMGHGABAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444639
• PubChem SID: 164335526
• PubChem CID: 16228104

CALCULATED PROPERTIES

• Acid pKa: 17.43475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0294864
• LogD (pH = 7.4): 2.2214687
• Log P: 2.2247286
• Molar Refractivity: 66.0728 cm^3
• Polarizability: 24.928387 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%