4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine

• ChemBase ID: 66841
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: s1c(nc2c1COCC2)N
• Canonical SMILES: Nc1nc2c(s1)COCC2
• InChI: InChI=1S/C6H8N2OS/c7-6-8-4-1-2-9-3-5(4)10-6/h1-3H2,(H2,7,8)
• InChIKey: HEBMTQWTUCFOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine
• IUPAC Traditional name: 4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine
• Synonyms: 4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-amine; 6,7-Dihydro-4H-pyrano[4,3-d]thiazol-2-amine; 6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-amine

Database IDs

• CAS Number: 259810-12-3
• MDL Number: MFCD08690160
• PubChem SID: 162032577
• PubChem CID: 22224448

CALCULATED PROPERTIES

• Acid pKa: 16.676966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.538986
• LogD (pH = 7.4): 0.56494886
• Log P: 0.56529075
• Molar Refractivity: 39.5231 cm^3
• Polarizability: 14.711862 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Partition Coefficient: 0.491
• Hydrophobicity(logP): -0.298

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%