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

• ChemBase ID: 18735
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: n1c(csc1N)c1cc2c(OCCC2)cc1
• Canonical SMILES: Nc1scc(n1)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C12H12N2OS/c13-12-14-10(7-16-12)8-3-4-11-9(6-8)2-1-5-15-11/h3-4,6-7H,1-2,5H2,(H2,13,14)
• InChIKey: MQHCIGCWEBUGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08146592
• PubChem SID: 160982042
• PubChem CID: 6504218

CALCULATED PROPERTIES

• Acid pKa: 16.708813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8315904
• LogD (pH = 7.4): 2.8470237
• Log P: 2.8472242
• Molar Refractivity: 64.5781 cm^3
• Polarizability: 25.568123 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