2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol

• ChemBase ID: 104703
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: Cc1nc2c(Cn3c(C)c(CCO)sc3=N2)cn1
• Canonical SMILES: OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)C
• InChI: InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3
• InChIKey: GTQXMAIXVFLYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^3,^7]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol; 2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,10,12-pentaen-5-yl}ethan-1-ol
• IUPAC Traditional name: 2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^3,^7]trideca-1(13),2,5,9,11-pentaen-5-yl}ethanol; 2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,10,12-pentaen-5-yl}ethanol
• Synonyms: Thiochrome; 2,7-Dimethylthiachromine-8-ethanol; THIOCHROME; 2,7-二甲基硫杂色菌素-8-乙醇; 硫色素

Database IDs

• CAS Number: 92-35-3
• EC Number: 202-149-9
• MDL Number: MFCD00010519
• PubChem SID: 24900483; 162091688
• PubChem CID: 66706

CALCULATED PROPERTIES

• Acid pKa: 15.898696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50672495
• LogD (pH = 7.4): 0.5172654
• Log P: 0.5174015
• Molar Refractivity: 77.0825 cm^3
• Polarizability: 27.068338 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard

DETAILS

MP Biomedicals - 02156865

(2,7-Dimethylthiachromine-8-ethanol)

Sigma Aldrich - T7891

Biochem/physiol Actions
Selective M4 muscarinic receptor enhancer of acetylcholine affinity.