4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

• ChemBase ID: 286812
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: Nc1nc2c(CC(N)CC2)s1
• Canonical SMILES: NC1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
• InChIKey: DRRYZHHKWSHHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
• Synonyms: 4,5,6,7-Tetrahydrobenzo[d]thiazole-2,6-diamine

Database IDs

• CAS Number: 104617-49-4
• PubChem SID: 180672343
• PubChem CID: 10329721

CALCULATED PROPERTIES

• Acid pKa: 17.662903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6935387
• LogD (pH = 7.4): -1.9142622
• Log P: 0.45237193
• Molar Refractivity: 45.72 cm^3
• Polarizability: 17.254498 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%