2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

• ChemBase ID: 291202
• Molecular Formular: C10H17N3OS
• Molecular Mass: 227.32648
• Monoisotopic Mass: 227.10923318
• SMILES: OC1C(NCCC)CCc2c1sc(N)n2
• Canonical SMILES: CCCNC1CCc2c(C1O)sc(n2)N
• InChI: InChI=1S/C10H17N3OS/c1-2-5-12-6-3-4-7-9(8(6)14)15-10(11)13-7/h6,8,12,14H,2-5H2,1H3,(H2,11,13)
• InChIKey: UWNDKVURLHPSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
• IUPAC Traditional name: 2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
• Synonyms: 2-Amino-6-(propylamino)-4,5,6,7-tetrahydrobenzo[d]thiazol-7-ol

Database IDs

• CAS Number: 1001648-77-6
• PubChem SID: 180676733
• PubChem CID: 66570687

CALCULATED PROPERTIES

• Acid pKa: 13.420597
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3508625
• LogD (pH = 7.4): -1.3373287
• Log P: 0.8452865
• Molar Refractivity: 60.8643 cm^3
• Polarizability: 23.484268 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%