4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

• ChemBase ID: 91876
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1c(scc1c1cc2c(cc1)OCCCO2)N
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H12N2O2S/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10/h2-3,6-7H,1,4-5H2,(H2,13,14)
• InChIKey: ATRBJXZCQKLIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-4-(3,4-trimethylenedioxyphenyl)thiazole 97%; 4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)thiazol-2-amine; 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 306935-51-3
• MDL Number: MFCD02180389
• PubChem SID: 162078574
• PubChem CID: 2735420

CALCULATED PROPERTIES

• Acid pKa: 16.701986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0781398
• LogD (pH = 7.4): 2.0933332
• Log P: 2.0935307
• Molar Refractivity: 66.0271 cm^3
• Polarizability: 26.326134 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C
• Hydrophobicity(logP): 2.487

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%