(E)-N'-(1H-indazol-5-yl)-N,N-dimethylmethanimidamide

• ChemBase ID: 42872
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1[nH]c2c(c1)cc(/N=C/N(C)C)cc2
• Canonical SMILES: CN(/C=N/c1ccc2c(c1)cn[nH]2)C
• InChI: InChI=1S/C10H12N4/c1-14(2)7-11-9-3-4-10-8(5-9)6-12-13-10/h3-7H,1-2H3,(H,12,13)/b11-7+
• InChIKey: IKHIJBBLEIEYOW-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(1H-indazol-5-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(1H-indazol-5-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(1H-Indazol-5-yl)-N,N-dimethyliminoformamide

Database IDs

• MDL Number: MFCD09152720
• PubChem SID: 162047635
• PubChem CID: 24213764

CALCULATED PROPERTIES

• Acid pKa: 13.465268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87709033
• LogD (pH = 7.4): -0.67839986
• Log P: 0.9025855
• Molar Refractivity: 58.9275 cm^3
• Polarizability: 22.023169 Å^3
• Polar Surface Area: 44.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130 °C; 129-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%