3-(dimethylamino)benzohydrazide

• ChemBase ID: 27141
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(c1cc(N(C)C)ccc1)NN
• Canonical SMILES: NNC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C9H13N3O/c1-12(2)8-5-3-4-7(6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)
• InChIKey: UBSSYVLPIDYZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)benzohydrazide
• IUPAC Traditional name: 3-(dimethylamino)benzohydrazide
• Synonyms: 3-(Dimethylamino)benzohydrazide; 3-Dimethylamino-benzoic acid hydrazide

Database IDs

• CAS Number: 205927-64-6; 19353-92-5
• MDL Number: MFCD00238588
• PubChem SID: 160990448
• PubChem CID: 2063353

CALCULATED PROPERTIES

• Acid pKa: 14.554869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62798816
• LogD (pH = 7.4): 0.6353596
• Log P: 0.6354543
• Molar Refractivity: 54.0491 cm^3
• Polarizability: 19.407385 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 99 - 101°C
• Hydrophobicity(logP): 0.625

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%