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

• ChemBase ID: 105274
• Molecular Formular: C14H19Cl2N3O2S
• Molecular Mass: 364.29056
• Monoisotopic Mass: 363.05750322
• SMILES: Cl.Cl.CC1CN(CCN1)S(=O)(=O)c1cccc2c1ccnc2
• Canonical SMILES: CC1NCCN(C1)S(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
• InChI: InChI=1S/C14H17N3O2S.2ClH/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;2*1H
• InChIKey: YHYNDFTUZMEYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methylpiperazin-1-yl)sulfonyl]isoquinoline dihydrochloride
• IUPAC Traditional name: 5-(3-methylpiperazin-1-ylsulfonyl)isoquinoline dihydrochloride
• Synonyms: Iso-H-7; 1-(5-Isoquinolinylsulfonyl)-3-methylpiperazine dihydrochloride; Iso-H7; 1-(5-ISOQUINOLINESULFONYL)-3-METHYLPIPERAZINE DIHYDROCHLORIDE; 1-(5-硫代异喹啉)-3-甲基哌嗪 二盐酸盐

Database IDs

• CAS Number: 140663-38-3
• MDL Number: MFCD00132899
• Beilstein Number: 5466326
• PubChem SID: 162093600; 24278494
• PubChem CID: 11957580

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

• Storage Condition: 2-8°C
• 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: 99%

DETAILS

MP Biomedicals - 02159612

Dihydrochloride
Purity: 99%
Isomer of H7 [see 1-(5-Isoguinolinesulfonyl)-2-methylpiperazine] which exhibits inhibition of PKC.

Sigma Aldrich - I6391

Biochem/physiol Actions
磷酸激酶 C 的抑制剂，效力弱于 H-7