5-[(3-methylpiperazin-1-yl)sulfonyl]isoquinoline

• ChemBase ID: 132098
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: CC1CN(CCN1)S(=O)(=O)c1cccc2c1ccnc2
• Canonical SMILES: CC1NCCN(C1)S(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3
• InChIKey: QGSCXAWTTISKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methylpiperazin-1-yl)sulfonyl]isoquinoline
• IUPAC Traditional name: 5-(3-methylpiperazin-1-ylsulfonyl)isoquinoline
• Synonyms: 1-(5-Isoquinolinylsulfonyl)-3-methylpiperazine; Iso-H-7; 1-(5-Isoquinolinesulfonyl)-3-methylpiperazine; 1-(5-硫代异喹啉)-3-甲基哌嗪

Database IDs

• CAS Number: 84477-73-6
• MDL Number: MFCD00132900
• Beilstein Number: 5445506
• PubChem SID: 24881182; 162226375; 24896088
• PubChem CID: 1352

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0670048
• LogD (pH = 7.4): 0.44719204
• Log P: 0.6790797
• Molar Refractivity: 77.4768 cm^3
• Polarizability: 32.218285 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H17N3O2S

DETAILS

Sigma Aldrich - 58756

Biochem/physiol Actions
Less potent inhibitor of protein kinaseC than H-7

Sigma Aldrich - I6266

Biochem/physiol Actions
Less potent inhibitor of protein kinaseC than H-7