(E)-N'-(1H-indazol-6-yl)-N,N-dimethylethenimidamide

• ChemBase ID: 42864
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: N(=C(\N(C)C)/C)/c1cc2[nH]ncc2cc1
• Canonical SMILES: C/C(=N\c1ccc2c(c1)[nH]nc2)/N(C)C
• InChI: InChI=1S/C11H14N4/c1-8(15(2)3)13-10-5-4-9-7-12-14-11(9)6-10/h4-7H,1-3H3,(H,12,14)/b13-8+
• InChIKey: TYSYDVONXHQGKX-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(1H-indazol-6-yl)-N,N-dimethylethenimidamide
• IUPAC Traditional name: (E)-N'-(1H-indazol-6-yl)-N,N-dimethylethenimidamide
• Synonyms: N'-(1H-Indazol-6-yl)-N,N-dimethylethanimidamide

Database IDs

• MDL Number: MFCD09152717
• PubChem SID: 162047627
• PubChem CID: 24213761

CALCULATED PROPERTIES

• Acid pKa: 13.139802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8292763
• LogD (pH = 7.4): -0.67567545
• Log P: 0.9512842
• Molar Refractivity: 63.418 cm^3
• Polarizability: 23.869555 Å^3
• Polar Surface Area: 44.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 233 °C; 232-233°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%