3-amino-4-methylbenzohydrazide

• ChemBase ID: 42738
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(c1cc(c(cc1)C)N)NN
• Canonical SMILES: NNC(=O)c1ccc(c(c1)N)C
• InChI: InChI=1S/C8H11N3O/c1-5-2-3-6(4-7(5)9)8(12)11-10/h2-4H,9-10H2,1H3,(H,11,12)
• InChIKey: XISBRWPIGCIUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylbenzohydrazide
• IUPAC Traditional name: 3-amino-4-methylbenzohydrazide
• Synonyms: 3-Amino-4-methylbenzenecarbohydrazide; 3-Amino-4-methylbenzoic acid hydrazide

Database IDs

• CAS Number: 845884-82-4
• MDL Number: MFCD08276933
• PubChem SID: 162047501
• PubChem CID: 18526056

CALCULATED PROPERTIES

• Acid pKa: 14.826125
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.20933694
• LogD (pH = 7.4): 0.21187343
• Log P: 0.21190585
• Molar Refractivity: 49.3621 cm^3
• Polarizability: 17.49428 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%