7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin

Base Information

• Chemical Name: 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin
• CAS No.: 113251-07-3
• Molecular Formula: C13H14 Cl N3 O3 S
• Molecular Weight: 327.79
• DSSTox Substance ID: DTXSID80150330
• Nikkaji Number: J589.055A
• Wikidata: Q83016381
• ChEMBL ID: CHEMBL1159877
• Mol file: 113251-07-3.mol

Synonyms:7-amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin;ACITIC

Chemical Property of 7-Amino-4-chloro-3-(3-isothiureidopropoxy)isocoumarin

Chemical Property:

• Vapor Pressure: 7.66E-14mmHg at 25°C
• Melting Point: 173 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
• Refractive Index: 1.68
• Boiling Point: 588.8°Cat760mmHg
• PKA: 8.90±0.40(Predicted)
• Flash Point: 309.9°C
• PSA: 140.63000
• Density: 1.56g/cm³
• LogP: 3.80540
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 327.0444402
• Heavy Atom Count: 21
• Complexity: 458

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1N)C(=O)OC(=C2Cl)OCCCSC(=N)N