5,6-dipropoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 246082
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: n1c(sc2c1cc(c(c2)OCCC)OCCC)N
• Canonical SMILES: CCCOc1cc2sc(nc2cc1OCCC)N
• InChI: InChI=1S/C13H18N2O2S/c1-3-5-16-10-7-9-12(18-13(14)15-9)8-11(10)17-6-4-2/h7-8H,3-6H2,1-2H3,(H2,14,15)
• InChIKey: UBZJHVFZTUYXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dipropoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,6-dipropoxy-1,3-benzothiazol-2-amine
• Synonyms: 5,6-dipropoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD06660787
• PubChem SID: 164301992
• PubChem CID: 4961900

CALCULATED PROPERTIES

• Acid pKa: 16.62658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.232773
• LogD (pH = 7.4): 3.4092724
• Log P: 3.412114
• Molar Refractivity: 72.774 cm^3
• Polarizability: 29.139017 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.14

Product Information

• Purity: 95%