4-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 243109
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1(nc(sc1C)N)c1cc2c(OCCC2)cc1
• Canonical SMILES: Nc1sc(c(n1)c1ccc2c(c1)CCCO2)C
• InChI: InChI=1S/C13H14N2OS/c1-8-12(15-13(14)17-8)10-4-5-11-9(7-10)3-2-6-16-11/h4-5,7H,2-3,6H2,1H3,(H2,14,15)
• InChIKey: UIUBGOIZXUMNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD10006115
• PubChem SID: 164299019
• PubChem CID: 24277514

CALCULATED PROPERTIES

• Acid pKa: 17.67132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4408755
• LogD (pH = 7.4): 3.4923847
• Log P: 3.4930851
• Molar Refractivity: 69.6344 cm^3
• Polarizability: 27.329393 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.091

Product Information

• Purity: 95%