4-chloro-1-methyl-1H-pyrrole-2-carbohydrazide

• ChemBase ID: 251907
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: c1(n(cc(c1)Cl)C)C(=O)NN
• Canonical SMILES: Cn1cc(cc1C(=O)NN)Cl
• InChI: InChI=1S/C6H8ClN3O/c1-10-3-4(7)2-5(10)6(11)9-8/h2-3H,8H2,1H3,(H,9,11)
• InChIKey: GRKRCYMHMAHGNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrrole-2-carbohydrazide
• IUPAC Traditional name: 4-chloro-1-methylpyrrole-2-carbohydrazide
• Synonyms: 4-chloro-1-methyl-1H-pyrrole-2-carbohydrazide

Database IDs

• MDL Number: MFCD07838415
• PubChem SID: 164307817
• PubChem CID: 8899673

CALCULATED PROPERTIES

• Acid pKa: 14.718455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35402563
• LogD (pH = 7.4): 0.3550039
• Log P: 0.3550164
• Molar Refractivity: 43.9583 cm^3
• Polarizability: 16.028677 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.667

Product Information

• Purity: 95%