1-methyl-1H-pyrrole-2-carbohydrazide

• ChemBase ID: 40725
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(C(=O)NN)n(ccc1)C
• Canonical SMILES: NNC(=O)c1cccn1C
• InChI: InChI=1S/C6H9N3O/c1-9-4-2-3-5(9)6(10)8-7/h2-4H,7H2,1H3,(H,8,10)
• InChIKey: JPZLSTHDNAMYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113398-02-0
• MDL Number: MFCD00141854
• PubChem SID: 162045488
• PubChem CID: 2763610

CALCULATED PROPERTIES

• Acid pKa: 15.221234
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25008476
• LogD (pH = 7.4): -0.2490416
• Log P: -0.24902828
• Molar Refractivity: 39.1535 cm^3
• Polarizability: 14.081314 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C; 126 - 128 °C; 126-128°C
• Hydrophobicity(logP): -0.103

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%