2-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide

• ChemBase ID: 41790
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(c2c(C(=O)NN)cccc2)c(ccc1C)C
• Canonical SMILES: NNC(=O)c1ccccc1n1c(C)ccc1C
• InChI: InChI=1S/C13H15N3O/c1-9-7-8-10(2)16(9)12-6-4-3-5-11(12)13(17)15-14/h3-8H,14H2,1-2H3,(H,15,17)
• InChIKey: DVFUCUFJPSVXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)benzohydrazide
• Synonyms: 2-(2,5-Dimethyl-1H-pyrrol-1-yl)-benzenecarbohydrazide; 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzenecarbohydrazide

Database IDs

• CAS Number: 100373-80-6
• MDL Number: MFCD02614451
• PubChem SID: 162046553
• PubChem CID: 4767793

CALCULATED PROPERTIES

• Acid pKa: 14.871239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.228204
• LogD (pH = 7.4): 1.2290887
• Log P: 1.2291
• Molar Refractivity: 79.6723 cm^3
• Polarizability: 26.103022 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 113 °C; 110-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%