6-propoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 17525
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: c12c(cc(cc2)OCCC)sc(n1)N
• Canonical SMILES: CCCOc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C10H12N2OS/c1-2-5-13-7-3-4-8-9(6-7)14-10(11)12-8/h3-4,6H,2,5H2,1H3,(H2,11,12)
• InChIKey: QJWBDYBQSKYQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-propoxy-1,3-benzothiazol-2-amine
• Synonyms: 6-Propoxy-benzothiazol-2-ylamine

Database IDs

• CAS Number: 14372-64-6
• MDL Number: MFCD05256486
• PubChem SID: 160980832
• PubChem CID: 84396

CALCULATED PROPERTIES

• Acid pKa: 16.493279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6267633
• LogD (pH = 7.4): 2.6895869
• Log P: 2.690455
• Molar Refractivity: 57.0382 cm^3
• Polarizability: 22.939568 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false