5-[(dimethylamino)methyl]furan-2-carbohydrazide

• ChemBase ID: 236787
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(C(=O)NN)oc(cc1)CN(C)C
• Canonical SMILES: NNC(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C8H13N3O2/c1-11(2)5-6-3-4-7(13-6)8(12)10-9/h3-4H,5,9H2,1-2H3,(H,10,12)
• InChIKey: UPPGABHYVZPNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-[(dimethylamino)methyl]furan-2-carbohydrazide
• Synonyms: 5-[(dimethylamino)methyl]-2-furohydrazide

Database IDs

• CAS Number: 103852-00-2
• MDL Number: MFCD06358042
• PubChem SID: 164292697
• PubChem CID: 2513424

CALCULATED PROPERTIES

• Acid pKa: 11.93612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.59147
• LogD (pH = 7.4): -0.93404883
• Log P: -0.55094504
• Molar Refractivity: 50.4316 cm^3
• Polarizability: 18.540543 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -0.725

Product Information

• Purity: 95%