N-[(dimethyl-1,3-thiazol-2-yl)imino]-N'-(phenylamino)benzenecarboximidamide

• ChemBase ID: 102581
• Molecular Formular: C18H17N5S
• Molecular Mass: 335.42608
• Monoisotopic Mass: 335.12046657
• SMILES: Cc1c(C)nc(s1)/N=N/C(=N/Nc1ccccc1)/c1ccccc1
• Canonical SMILES: Cc1sc(nc1C)/N=N/C(=N/Nc1ccccc1)/c1ccccc1
• InChI: InChI=1S/C18H17N5S/c1-13-14(2)24-18(19-13)23-22-17(15-9-5-3-6-10-15)21-20-16-11-7-4-8-12-16/h3-12,20H,1-2H3
• InChIKey: GIFKVQOPAJDJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,3-thiazol-2-yl)imino]-N'-(phenylamino)benzenecarboximidamide; (NE,E)-N-[(dimethyl-1,3-thiazol-2-yl)imino]-N'-(phenylamino)benzene-1-carboximidamide
• IUPAC Traditional name: N-[(dimethyl-1,3-thiazol-2-yl)imino]-N'-(phenylamino)benzenecarboximidamide; (NE,E)-N-[(dimethyl-1,3-thiazol-2-yl)imino]-N'-(phenylamino)benzene-1-carboximidamide
• Synonyms: 1-(4,5-Dimethylthiazol-2-yl)-3,5-diphenylformazan; Thiazolyl blue formazan; MTT FORMAZAN; MTT Formazan

Database IDs

• CAS Number: 57360-69-7
• MDL Number: MFCD00080731
• PubChem SID: 162088703; 24896591
• PubChem CID: 16218671

CALCULATED PROPERTIES

• Acid pKa: 13.354387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.569525
• LogD (pH = 7.4): 5.7246976
• Log P: 5.755733
• Molar Refractivity: 99.9921 cm^3
• Polarizability: 36.183987 Å^3
• Polar Surface Area: 62.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: purple powder

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

DETAILS

MP Biomedicals - 02102228

Purple powder.

Sigma Aldrich - M2003

Frequently Asked Questions
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包装
1 g in glass bottle