11-methyl-3,10-dithia-5,12-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-amine

• ChemBase ID: 113260
• Molecular Formular: C9H7N3S2
• Molecular Mass: 221.30198
• Monoisotopic Mass: 221.00813924
• SMILES: c12c3sc(nc3ccc2sc(n1)C)N
• Canonical SMILES: Nc1sc2c(n1)ccc1c2nc(s1)C
• InChI: InChI=1S/C9H7N3S2/c1-4-11-7-6(13-4)3-2-5-8(7)14-9(10)12-5/h2-3H,1H3,(H2,10,12)
• InChIKey: UCLUWGOFEQZGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-3,10-dithia-5,12-diazatricyclo[7.3.0.0^2,^6]dodeca-1,4,6,8,11-pentaen-4-amine
• IUPAC Traditional name: 11-methyl-3,10-dithia-5,12-diazatricyclo[7.3.0.0^2,^6]dodeca-1,4,6,8,11-pentaen-4-amine
• Synonyms: 7-Methyl-benzo[1,2-d;3,4-d']bisthiazol-2-ylamine

Database IDs

• CAS Number: 10023-31-1
• MDL Number: MFCD03015732
• PubChem SID: 162097807
• PubChem CID: 2049591

CALCULATED PROPERTIES

• Acid pKa: 16.211449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2183375
• LogD (pH = 7.4): 2.2319105
• Log P: 2.2320864
• Molar Refractivity: 56.8138 cm^3
• Polarizability: 23.81317 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.732

Product Information

• Purity: 95+%