N⁶-Propyl-4,5,6,7-Tetrahydro-1,3-Benzothiazole-2,6-Diamine
[CAS# 104678-86-6]

Identification

• Name: N⁶-Propyl-4,5,6,7-Tetrahydro-1,3-Benzothiazole-2,6-Diamine
• Synonyms: (R)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine; (S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole; (S)-2-Amnio-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole
• Molecular Formula: C₁₀H₁₇N₃S
• Molecular Weight: 211.33
• CAS Registry Number: 104678-86-6
• SMILES: CCCNC1CCC2=C(C1)SC(=N2)N
• InChI: 1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)
• InChIKey: FASDKYOPVNHBLU-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 378.0±42.0°C at 760 mmHg (Cal.)
• Flash point: 182.4±27.9°C (Cal.)
• Refractive index: 1.583 (Cal.)

References

• (1): Daniel F. Veber, Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. Molecular Properties That Influence the Oral Bioavailability of Drug Candidates, J. Med. Chem. 2002, 45(12), 2615-2623