2-(1-methyl-1H-pyrrol-2-yl)acetohydrazide

• ChemBase ID: 27131
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: c1(n(ccc1)C)CC(=O)NN
• Canonical SMILES: NNC(=O)Cc1cccn1C
• InChI: InChI=1S/C7H11N3O/c1-10-4-2-3-6(10)5-7(11)9-8/h2-4H,5,8H2,1H3,(H,9,11)
• InChIKey: UWUDAKQYIYHYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)acetohydrazide
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)acetohydrazide
• Synonyms: 2-(1-Methyl-1H-pyrrol-2-yl)acetohydrazide; (1-Methyl-1H-pyrrol-2-yl)-acetic acid hydrazide

Database IDs

• CAS Number: 158144-17-3
• MDL Number: MFCD01335800
• PubChem SID: 160990438
• PubChem CID: 1987748

CALCULATED PROPERTIES

• Acid pKa: 13.071722
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.27062714
• LogD (pH = 7.4): -0.26888603
• Log P: -0.2688629
• Molar Refractivity: 43.2049 cm^3
• Polarizability: 16.119928 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.784

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%