12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(12),2(6),8,10-tetraene

• ChemBase ID: 101762
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: c12c(c3c(s1)CCC3)c(ncn2)Cl
• Canonical SMILES: Clc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C9H7ClN2S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2
• InChIKey: JKXJMJPJOYMQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(12),2(6),8,10-tetraene; 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• IUPAC Traditional name: 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0?,?]dodeca-1(12),2(6),8,10-tetraene; 12-chloro-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraene
• Synonyms: 4-chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine; 4-Chloro-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidine; 4-Chloro-2,3-dihydro-1H-8-thia-5,7-diaza-cyclopenta[a]indene; 4-氯-6,7-二氢-5H-环戊烷[4,5]噻吩[2,3-d]嘧啶

Database IDs

• CAS Number: 300816-22-2
• MDL Number: MFCD00572400
• PubChem SID: 162087612
• PubChem CID: 789817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2575681
• LogD (pH = 7.4): 3.257569
• Log P: 3.257569
• Molar Refractivity: 54.7004 cm^3
• Polarizability: 20.660229 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C; 57 - 59°C
• Hydrophobicity(logP): 2.63

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 97%