tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene-11-carboxylate

• ChemBase ID: 51862
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12c(c3c(s1)CN(C(=O)OC(C)(C)C)CC3)c(ncn2)N
• Canonical SMILES: O=C(N1CCc2c(C1)sc1c2c(N)ncn1)OC(C)(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12/h7H,4-6H2,1-3H3,(H2,15,16,17)
• InChIKey: UIKFIRVJWZMAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene-11-carboxylate; tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-11-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0?,?]trideca-1(9),2,4,6-tetraene-11-carboxylate; tert-butyl 3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6-tetraene-11-carboxylate
• Synonyms: tert-butyl 3-amino-8-thia-4,6,11- triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5- tetraene-11-carboxylate; tert-Butyl 3-amino-8-thia-4,6,11- triazatricyclo[7 .4.0.0^{2,7}]trideca-1(9),2(7),3,5- tetraene-11-ca

Database IDs

• MDL Number: MFCD16710285
• PubChem SID: 162056625
• PubChem CID: 44542312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0682197
• LogD (pH = 7.4): 2.072568
• Log P: 2.0726237
• Molar Refractivity: 82.3657 cm^3
• Polarizability: 31.135056 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%