11-thia-13-azatetracyclo[7.5.1.05,15.010,14]pentadeca-1(15),2,4,6,8,10(14),12-heptaen-12-amine

• ChemBase ID: 116218
• Molecular Formular: C13H8N2S
• Molecular Mass: 224.28102
• Monoisotopic Mass: 224.04081927
• SMILES: c12c(c3c4c2cccc4ccc3)sc(n1)N
• Canonical SMILES: Nc1nc2c(s1)c1c3c2cccc3ccc1
• InChI: InChI=1S/C13H8N2S/c14-13-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)16-13/h1-6H,(H2,14,15)
• InChIKey: RSGQPCGXMIJQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-thia-13-azatetracyclo[7.5.1.0^5,^1^5.0^1^0,^1^4]pentadeca-1(15),2,4,6,8,10(14),12-heptaen-12-amine
• IUPAC Traditional name: 11-thia-13-azatetracyclo[7.5.1.0^5,^1^5.0^1^0,^1^4]pentadeca-1(15),2,4,6,8,10(14),12-heptaen-12-amine
• Synonyms: acenaphtho[1,2-d][1,3]thiazol-8-amine; 7-Thia-9-aza-cyclopenta[a]acenaphthylen-8-ylamine

Database IDs

• CAS Number: 7496-68-6
• MDL Number: MFCD06660593
• PubChem SID: 162101699
• PubChem CID: 101288

CALCULATED PROPERTIES

• Acid pKa: 16.282099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2778845
• LogD (pH = 7.4): 3.289846
• Log P: 3.2900007
• Molar Refractivity: 65.5168 cm^3
• Polarizability: 28.518272 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.66

Product Information

• Purity: 95%; 95+%