2-hydrazinyl-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 114652
• Molecular Formular: C10H14N4
• Molecular Mass: 190.24496
• Monoisotopic Mass: 190.12184647
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)NN
• Canonical SMILES: NNc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C10H14N4/c1-7(2)14-9-6-4-3-5-8(9)12-10(14)13-11/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: RNQDNDOAQJCNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-hydrazinyl-1-isopropyl-1,3-benzodiazole
• Synonyms: 2-hydrazino-1-isopropyl-1H-benzimidazole dihydrochloride; (1-Isopropyl-1H-benzoimidazol-2-yl)-hydrazine

Database IDs

• MDL Number: MFCD03976177
• PubChem SID: 162106970
• PubChem CID: 1542179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5955259
• LogD (pH = 7.4): 2.3041537
• Log P: 2.3324556
• Molar Refractivity: 58.2126 cm^3
• Polarizability: 22.671358 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Partition Coefficient: 1.615
• Hydrophobicity(logP): 2.564

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl