2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide hydrochloride

• ChemBase ID: 133908
• Molecular Formular: C22H20ClN5O
• Molecular Mass: 405.8801
• Monoisotopic Mass: 405.13563797
• SMILES: c1cc(ccc1c1cc2ccc(cc2[nH]1)C(=N)N)Oc1ccc(cc1)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)Oc1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N.Cl
• InChI: InChI=1S/C22H19N5O.ClH/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19;/h1-12,27H,(H3,23,24)(H3,25,26);1H
• InChIKey: FPSDFFVBCVBVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide hydrochloride
• IUPAC Traditional name: 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide hydrochloride
• Synonyms: p-Amidinophenyl p-(6-amidino-2-indolyl)phenyl ether dihydrochloride

Database IDs

• CAS Number: 55453-00-4
• MDL Number: MFCD00078924
• PubChem SID: 24891356; 162228185
• PubChem CID: 16218980

CALCULATED PROPERTIES

• Acid pKa: 14.593368
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): -1.850142
• LogD (pH = 7.4): -1.8257198
• Log P: 2.9804585
• Molar Refractivity: 131.744 cm^3
• Polarizability: 44.27479 Å^3
• Polar Surface Area: 124.76 Å^2
• Rotatable Bonds: 5
• 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

Product Information

• Compostion: Dye content, ~90%

DETAILS

Sigma Aldrich - A8675

Linkage
This material has a structure similar to Granular Blue (CAS No. 71431-29-3). It has been referred to in some literature as Granular Blue, a fluorescent neuronal tracer.