1-chloro-5-(1,4-diazepane-1-sulfonyl)isoquinoline

• ChemBase ID: 164364
• Molecular Formular: C14H16ClN3O2S
• Molecular Mass: 325.81374
• Monoisotopic Mass: 325.06517545
• SMILES: c1(cccc2c1ccnc2Cl)S(=O)(=O)N1CCCNCC1
• Canonical SMILES: Clc1nccc2c1cccc2S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C14H16ClN3O2S/c15-14-12-3-1-4-13(11(12)5-7-17-14)21(19,20)18-9-2-6-16-8-10-18/h1,3-5,7,16H,2,6,8-10H2
• InChIKey: CMDBORFMLULSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-(1,4-diazepane-1-sulfonyl)isoquinoline
• IUPAC Traditional name: 1-chloro-5-(1,4-diazepane-1-sulfonyl)isoquinoline
• Synonyms: 1-[(1-Chloro-5-isoquinolinyl)sulfonyl]hexahydro-1H-1,4-diazepine; 1-(1-Chloro-5-isoquinolinesulfonyl)homopiperazine

Database IDs

• CAS Number: 105628-70-4
• PubChem SID: 162258499
• PubChem CID: 22393153

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3137349
• LogD (pH = 7.4): 0.42028967
• Log P: 1.1466863
• Molar Refractivity: 83.7895 cm^3
• Polarizability: 34.16237 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 93-95°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C367650

Useful for treatment of circulatory organ diseases.